GENERAL INFO
Title:
000118967
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89337
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 18 N 2 O 1
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:
-880.232917328
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.3117
1.1283
-1.7219
9.5366
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.9084
-126.0800
-114.6937
1.1286
-11.5646
0.3889
JOB
|
Energies
Energy
Value
Units
SCF Done:
-880.232924435
Eh
Zero-point correction
0.312449
Eh
Thermal correction to Energy
0.332485
Eh
Thermal correction to Enthalpy
0.333429
Eh
Thermal correction to Gibbs Free Energy
0.260850
Eh
Sum of electronic and zero-point Energies
-879.920475
Eh
Sum of electronic and thermal Energies
-879.900440
Eh
Sum of electronic and thermal Enthalpies
-879.899495
Eh
Sum of electronic and thermal Free Energies
-879.972074
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.5289
27.6523
36.8976
45.2342
63.6417
69.0407
84.3402
109.4818
126.6181
148.0829
151.2197
164.4360
189.6807
215.9184
233.3921
261.8756
292.0708
307.3407
365.7671
390.5599
407.0968
421.2063
442.6552
461.8997
484.2674
496.5459
528.9828
548.8718
566.8130
590.4873
628.4260
643.0232
716.7860
733.1021
742.9045
743.6743
773.2241
806.1959
822.7210
826.8744
830.6541
845.3151
853.5573
867.3801
904.2559
936.9903
944.2384
960.1685
962.8559
976.7637
983.2764
995.6460
998.8819
1003.1367
1040.6639
1083.7220
1113.1229
1114.6762
1124.6619
1144.7972
1163.9446
1176.3888
1197.8851
1204.0904
1213.9910
1230.0160
1260.9105
1273.6546
1281.4824
1285.6820
1297.5594
1302.0455
1341.7859
1345.4804
1359.0989
1378.9010
1393.0016
1399.7107
1423.5797
1435.3893
1469.9740
1473.3859
1477.8420
1480.9577
1485.7642
1491.1827
1505.6982
1543.7486
1562.7530
1589.8442
1622.2353
1623.7896
2170.6273
2943.5154
2951.9721
2967.5072
2977.4785
2996.7901
3009.9741
3013.0803
3061.7978
3076.3725
3078.6009
3121.5236
3136.9703
3151.8496
3153.1994
3161.5628
3168.2256
3173.6727
3174.4758
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.3262
-1.8812
-0.6575
9.5368
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-170.9616
-114.4039
-126.2034
-10.7644
-1.0793
-1.5973
Report data
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