GENERAL INFO
Title:
meptyldinocap_CONF3_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/237149
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C18H24N2O6
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:
-1261.44350102
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.1641
-3.3665
3.1494
7.6972
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-166.1572
-165.3318
-158.5217
-4.7647
5.3199
1.1096
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.44350102
Eh
Zero-point correction
0.406811
Eh
Thermal correction to Energy
0.433576
Eh
Thermal correction to Enthalpy
0.434520
Eh
Thermal correction to Gibbs Free Energy
0.348718
Eh
Sum of electronic and zero-point Energies
-1261.036690
Eh
Sum of electronic and thermal Energies
-1261.009925
Eh
Sum of electronic and thermal Enthalpies
-1261.008981
Eh
Sum of electronic and thermal Free Energies
-1261.094783
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.5490
34.6643
41.1414
42.4219
62.1277
64.3362
72.8339
80.0376
90.0544
112.2147
124.0717
128.7586
135.6151
140.1820
160.3338
166.0137
167.7253
179.1204
191.1215
206.2681
214.2848
221.0257
243.7824
259.3530
271.1342
280.7553
305.1841
327.5740
348.5605
351.7316
367.8063
376.9813
404.2061
436.6824
440.1399
465.8417
516.2294
531.2972
539.9950
566.8359
586.6936
655.9020
688.4451
717.1096
728.1428
744.2819
746.5128
760.4292
765.6050
789.4864
812.7919
835.1204
838.0064
853.3333
866.1183
889.5770
903.7081
925.5337
935.2490
939.4372
944.7154
949.2970
971.1828
984.4319
997.6554
1000.0679
1022.6708
1060.5974
1065.5109
1071.9113
1078.3100
1084.8419
1108.3823
1112.1811
1122.1480
1140.5832
1154.6161
1166.1491
1202.4736
1220.6806
1238.9913
1250.7046
1271.4217
1291.8698
1305.3049
1325.8780
1333.4092
1338.0916
1342.2815
1344.6634
1350.2184
1363.5515
1365.5364
1380.9379
1387.9564
1396.5445
1404.8348
1409.6923
1412.7429
1417.2298
1420.8301
1450.7086
1474.1259
1482.1331
1485.7065
1492.0917
1494.6864
1498.8559
1499.9979
1501.2084
1502.3787
1506.8818
1508.6726
1517.5973
1582.7618
1596.9346
1635.2472
1650.1488
1702.8032
1800.9249
2996.2325
3001.9542
3006.8199
3009.4880
3014.8632
3015.8086
3017.0434
3025.9539
3026.3534
3031.4956
3041.8837
3049.9592
3061.0580
3064.3351
3077.3453
3079.8821
3080.5657
3097.6102
3100.9167
3105.6867
3150.1665
3188.1017
3219.4815
3237.7874
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.1641
-3.3665
3.1494
7.6972
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-166.1572
-165.3318
-158.5217
-4.7648
5.3199
1.1096
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.44350102
Eh
Energy
Value
Units
HF
-1261.443501
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.1641
-3.3665
3.1494
7.6972
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-166.1572
-165.3318
-158.5217
-4.7648
5.3199
1.1096
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.44350102
Eh
Energy
Value
Units
HF
-1261.443501
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.1641
-3.3665
3.1494
7.6972
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-166.1572
-165.3318
-158.5217
-4.7648
5.3199
1.1096
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.52969892
Eh
Energy
Value
Units
HF
-1261.5296989
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.0604
-3.2668
3.1209
7.5591
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-165.0679
-164.3930
-157.7659
-4.7965
4.8925
1.1383
Report data
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