GENERAL INFO
Title:
000110784
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88854
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 18 N 2 O 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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:
-803.175446087
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9746
3.9772
-1.1271
4.2471
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.3100
-99.5797
-109.8602
8.4989
6.7368
0.0984
JOB
|
Energies
Energy
Value
Units
SCF Done:
-803.175476121
Eh
Zero-point correction
0.300473
Eh
Thermal correction to Energy
0.315899
Eh
Thermal correction to Enthalpy
0.316843
Eh
Thermal correction to Gibbs Free Energy
0.256700
Eh
Sum of electronic and zero-point Energies
-802.875003
Eh
Sum of electronic and thermal Energies
-802.859577
Eh
Sum of electronic and thermal Enthalpies
-802.858633
Eh
Sum of electronic and thermal Free Energies
-802.918776
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.4000
37.5145
45.5514
88.6442
126.4117
145.5840
182.9466
202.6030
222.3705
260.6486
300.5378
305.6296
326.2496
359.4769
382.5415
404.1604
409.0539
426.8427
462.6852
514.9895
539.9817
584.1957
614.8918
651.5569
660.2075
684.1571
696.7011
721.4509
766.8240
792.9129
808.1151
840.2688
841.3227
874.9676
902.4879
915.9943
921.0280
946.4841
973.9501
983.9444
991.3117
998.7231
1024.9640
1027.0751
1039.6566
1052.2797
1059.5189
1078.9102
1087.5716
1104.6746
1108.1606
1117.0062
1142.3440
1174.1367
1191.2898
1195.0966
1200.2650
1206.2864
1214.5828
1252.5692
1268.2540
1271.6290
1296.0172
1300.6526
1313.2338
1323.9224
1334.5860
1340.9116
1348.6440
1369.0055
1374.6804
1383.6610
1387.9386
1444.3358
1447.3745
1448.3247
1453.5532
1464.9051
1470.9750
1481.7298
1490.7990
1586.1563
1611.5966
1621.1982
2872.1683
2896.0096
2911.2540
2950.0957
2957.8375
2995.6140
3024.0004
3041.0835
3063.7017
3076.5355
3078.0901
3085.1134
3100.1229
3128.3901
3138.6889
3156.6610
3168.9092
3193.2481
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8787
3.9688
-1.2305
4.2471
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.9536
-99.9641
-109.6208
8.2758
6.7057
-0.0915
Report data
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