GENERAL INFO
Title:
isoflucypram_CONF50_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/249313
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C19H21ClF3N3O
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:
-1736.25978897
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2425
-3.7858
5.0146
7.0705
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-178.5613
-167.6812
-158.1278
-8.7764
-15.4401
2.3402
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1736.25978897
Eh
Zero-point correction
0.377016
Eh
Thermal correction to Energy
0.403643
Eh
Thermal correction to Enthalpy
0.404587
Eh
Thermal correction to Gibbs Free Energy
0.316523
Eh
Sum of electronic and zero-point Energies
-1735.882773
Eh
Sum of electronic and thermal Energies
-1735.856146
Eh
Sum of electronic and thermal Enthalpies
-1735.855202
Eh
Sum of electronic and thermal Free Energies
-1735.943266
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.0361
20.3744
25.8722
34.9848
49.6448
55.5345
59.3483
64.7761
72.3957
84.0439
110.1685
124.6655
130.1718
145.2246
158.2239
170.6558
178.6438
194.6924
205.9941
230.3132
245.5069
253.4227
266.8886
277.7734
284.2412
306.2675
325.2299
349.9778
372.9517
395.6028
401.1486
408.8662
438.7267
455.1966
470.7605
483.0497
524.8399
541.4868
557.7233
566.8905
600.1950
632.8979
645.7802
651.2203
665.4804
673.5611
698.9068
734.6395
778.1845
786.1403
797.9726
812.1526
839.2517
845.9763
854.7972
883.1272
907.0021
921.1640
931.5737
941.1133
942.1646
953.4846
967.0712
977.3528
996.0237
1021.1408
1049.7160
1061.0198
1074.2465
1083.3096
1089.9717
1100.5056
1111.4730
1123.8936
1135.1602
1137.8771
1146.1380
1154.5949
1186.4742
1196.0360
1199.1592
1205.8755
1218.0621
1237.4782
1252.1379
1286.9837
1302.9153
1309.2217
1323.5472
1347.1752
1361.3687
1372.3963
1376.0208
1387.2690
1399.9908
1404.6624
1423.4341
1429.8277
1434.8828
1445.3642
1463.3658
1467.0415
1482.6103
1487.7306
1494.2008
1501.9340
1502.7602
1505.3103
1506.8798
1512.2489
1520.6699
1523.4006
1554.0000
1605.7001
1616.2467
1632.3247
1681.3363
3018.7424
3023.8719
3054.1461
3072.7546
3081.7677
3090.2164
3091.8106
3096.4679
3107.6294
3120.4321
3124.1379
3125.7960
3128.3111
3133.2636
3141.5081
3152.6360
3168.8107
3190.3677
3198.0870
3207.7887
3222.7589
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2425
-3.7858
5.0146
7.0705
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-178.5613
-167.6812
-158.1278
-8.7764
-15.4401
2.3402
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1736.25978897
Eh
Energy
Value
Units
HF
-1736.259789
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2425
-3.7858
5.0146
7.0705
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-178.5613
-167.6812
-158.1278
-8.7764
-15.4401
2.3402
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1736.25978897
Eh
Energy
Value
Units
HF
-1736.259789
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2425
-3.7858
5.0146
7.0705
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-178.5613
-167.6812
-158.1278
-8.7764
-15.4401
2.3402
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1736.34939943
Eh
Energy
Value
Units
HF
-1736.3493994
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1584
-3.7860
4.8860
6.9413
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-177.6103
-167.2129
-157.8747
-8.4966
-15.0465
2.3824
Report data
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