GENERAL INFO
Title:
picarbutrazox_E_CONF115_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/275980
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C20H23N7O3
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1385.27584927
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.8886
-4.7894
-0.1855
6.8463
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-166.3792
-194.3781
-171.6922
32.7138
-11.2185
1.5425
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1385.27584927
Eh
Zero-point correction
0.422160
Eh
Thermal correction to Energy
0.450001
Eh
Thermal correction to Enthalpy
0.450945
Eh
Thermal correction to Gibbs Free Energy
0.358771
Eh
Sum of electronic and zero-point Energies
-1384.853690
Eh
Sum of electronic and thermal Energies
-1384.825849
Eh
Sum of electronic and thermal Enthalpies
-1384.824904
Eh
Sum of electronic and thermal Free Energies
-1384.917078
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.3945
12.0064
20.8655
28.6204
30.1682
50.4507
54.8422
66.9010
78.2512
90.7212
103.2416
111.8884
119.5561
163.3537
174.7016
203.6861
215.6845
218.8105
222.6560
229.9666
239.3270
255.1091
261.7092
271.2920
279.2723
286.8770
298.4161
340.1651
354.8072
362.0685
387.2849
393.2965
411.4967
438.1983
442.5320
446.9735
463.1648
465.1222
471.8304
503.2717
571.1658
605.6947
626.0388
627.9823
630.1677
650.0851
659.8890
702.0350
705.9687
717.7635
738.4747
750.6700
758.8345
772.6977
775.0348
781.3529
793.5913
808.1734
818.0026
856.1390
884.2247
908.3066
921.2849
930.3613
934.9143
937.0045
945.4135
979.3493
990.7618
996.8069
1003.6222
1004.3849
1010.0790
1015.2394
1017.1177
1033.5726
1042.0377
1054.7156
1058.1989
1059.1833
1077.6114
1102.5429
1116.3340
1117.9848
1131.4655
1148.7547
1179.2077
1191.5910
1195.0197
1205.6998
1223.6504
1234.3756
1243.2428
1256.4083
1269.4528
1273.9858
1284.6047
1299.8433
1308.7501
1321.4933
1334.7306
1342.3857
1366.6792
1371.2568
1405.1794
1406.9268
1431.3930
1433.3459
1440.5091
1468.7034
1471.4801
1472.3001
1476.4174
1482.1487
1488.7340
1492.5115
1492.6587
1497.7656
1499.8620
1508.6462
1525.7920
1530.9847
1544.9576
1552.9282
1615.9182
1622.2212
1631.4168
1641.1841
1645.0841
1773.4363
3033.6890
3034.8663
3041.7062
3051.3802
3066.7891
3096.8076
3098.6961
3101.8046
3109.7295
3111.5140
3137.7818
3141.0972
3143.3967
3162.9468
3164.3356
3173.8555
3176.1436
3186.8412
3199.8793
3202.6660
3216.6973
3243.7857
3610.3415
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.8886
-4.7894
-0.1855
6.8463
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-166.3792
-194.3781
-171.6922
32.7138
-11.2185
1.5425
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1385.27584927
Eh
Energy
Value
Units
HF
-1385.2758493
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.8886
-4.7894
-0.1855
6.8463
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-166.3792
-194.3781
-171.6922
32.7138
-11.2185
1.5425
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1385.27584927
Eh
Energy
Value
Units
HF
-1385.2758493
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.8886
-4.7894
-0.1855
6.8463
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-166.3792
-194.3781
-171.6922
32.7138
-11.2185
1.5425
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1385.37303890
Eh
Energy
Value
Units
HF
-1385.3730389
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.7829
-4.6982
-0.2770
6.7101
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-166.0337
-193.3210
-171.5033
31.8750
-11.2278
1.5279
Report data
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