GENERAL INFO
Title:
HD-Ph-OMe
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/322321
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Oliveira, Daniel
Formula:
C17H17N3O3
Calculation type:
Geometry optimization Minimum
Method(s):
RM06L
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
2-Methyl-1-Propanol
Eps= 16.777000
Eps(inf)= 1.947420
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1047.11663514
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.1833
2.4027
-9.4459
10.6065
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.9016
-132.7156
-131.0754
38.5642
0.6090
12.6093
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1047.11663514
Eh
Zero-point correction
0.318866
Eh
Thermal correction to Energy
0.340143
Eh
Thermal correction to Enthalpy
0.341087
Eh
Thermal correction to Gibbs Free Energy
0.264981
Eh
Sum of electronic and zero-point Energies
-1046.797769
Eh
Sum of electronic and thermal Energies
-1046.776492
Eh
Sum of electronic and thermal Enthalpies
-1046.775548
Eh
Sum of electronic and thermal Free Energies
-1046.851654
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.9475
18.8889
26.8848
40.0379
54.0185
62.5074
83.9384
104.8509
117.7230
133.4329
162.6149
167.4439
178.9517
215.6869
239.8327
249.3769
277.4787
301.2635
313.5819
340.9847
365.2605
385.9230
388.4976
409.8374
430.2697
459.8798
472.5787
516.1267
523.9246
527.8865
536.0003
589.1517
600.6825
614.2752
628.3588
642.8823
730.1721
737.0852
758.3343
760.5985
766.8633
767.5916
788.2125
814.2468
831.5392
842.8936
854.5695
869.2930
881.9039
937.0303
967.2926
969.1669
1003.9544
1008.4080
1019.9534
1054.8022
1071.8964
1104.8479
1109.3422
1113.3395
1131.1575
1145.4725
1162.0494
1164.8615
1172.5558
1181.0756
1199.5690
1226.0103
1241.7158
1268.3509
1283.0113
1284.7517
1306.0264
1316.5524
1325.2187
1333.0283
1345.6645
1398.9023
1408.5564
1426.4648
1439.4168
1441.0373
1452.2405
1457.7341
1467.5630
1469.6611
1487.0244
1530.7437
1540.0282
1558.8944
1583.4004
1640.8972
1653.9153
1667.9667
1692.2851
1761.2111
2325.6190
3009.0574
3019.0644
3070.9358
3095.0306
3114.1234
3149.3097
3176.3246
3179.1238
3186.3888
3191.6580
3199.0792
3212.2364
3214.2501
3222.0465
3245.3600
3598.6747
3633.2865
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.1833
2.4027
-9.4459
10.6065
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.9016
-132.7155
-131.0754
38.5642
0.6090
12.6093
Report data
This HTML file