GENERAL INFO
Title:
000107136
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86170
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 25 N 1 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:
-905.854889533
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8622
-0.5784
0.1433
1.9552
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.8245
-122.9364
-129.3326
-4.2819
0.4051
-1.3658
JOB
|
Energies
Energy
Value
Units
SCF Done:
-905.854812754
Eh
Zero-point correction
0.402008
Eh
Thermal correction to Energy
0.421510
Eh
Thermal correction to Enthalpy
0.422454
Eh
Thermal correction to Gibbs Free Energy
0.351172
Eh
Sum of electronic and zero-point Energies
-905.452804
Eh
Sum of electronic and thermal Energies
-905.433303
Eh
Sum of electronic and thermal Enthalpies
-905.432359
Eh
Sum of electronic and thermal Free Energies
-905.503641
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-10.9164
19.1194
22.1116
28.4343
41.4761
59.1324
75.6505
99.5992
118.1057
165.5734
182.5946
196.4858
212.5983
231.1517
241.9410
285.5590
312.4701
320.1844
389.7296
401.1355
402.6410
430.4561
444.9279
460.5653
467.2467
486.9168
538.5140
586.8585
609.1348
615.2765
617.0771
651.1069
684.6481
704.5346
705.1410
741.4336
769.6219
793.4338
799.2746
827.4381
832.7516
855.6732
856.8707
859.7530
862.5036
891.7533
918.9804
922.3177
936.0058
939.8184
955.4320
978.1514
983.3954
989.9491
990.6929
993.7400
996.3665
998.8175
1017.6198
1026.0099
1027.8826
1052.1163
1068.7531
1078.9420
1081.6878
1089.5304
1098.2943
1109.1867
1129.8368
1152.0493
1169.2449
1171.6673
1177.7787
1179.2540
1185.2569
1188.6981
1205.8571
1208.7393
1248.3808
1253.5629
1267.8073
1275.9508
1288.8171
1294.9512
1314.9201
1318.4996
1327.0212
1335.2436
1336.4162
1341.2924
1343.4779
1353.3158
1379.7071
1383.8711
1388.1256
1433.7285
1435.7405
1442.0063
1451.1963
1454.8180
1459.5065
1468.9595
1473.4541
1479.9271
1481.0427
1492.1829
1591.0571
1594.6120
1610.2280
1614.2936
2901.3204
2943.6606
2950.1571
2957.4694
2963.0710
2964.7453
2973.2115
2979.9901
3004.9144
3020.7325
3025.6921
3034.4711
3046.9445
3050.8044
3112.3883
3117.9757
3124.1697
3126.2442
3136.2648
3139.6618
3147.6844
3157.0256
3162.6335
3177.3827
3387.8290
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8313
0.6818
-0.0489
1.9547
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.1455
-123.2044
-129.4757
4.2743
-0.4130
-1.0206
Report data
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