GENERAL INFO
Title:
000055851
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36903
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 20 N 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:
-806.325188228
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5465
0.7013
2.0674
2.2504
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.8198
-120.7518
-110.7706
-0.7994
-5.4680
4.8613
JOB
|
Energies
Energy
Value
Units
SCF Done:
-806.325234078
Eh
Zero-point correction
0.337891
Eh
Thermal correction to Energy
0.354474
Eh
Thermal correction to Enthalpy
0.355418
Eh
Thermal correction to Gibbs Free Energy
0.294255
Eh
Sum of electronic and zero-point Energies
-805.987343
Eh
Sum of electronic and thermal Energies
-805.970760
Eh
Sum of electronic and thermal Enthalpies
-805.969816
Eh
Sum of electronic and thermal Free Energies
-806.030979
Eh
IR spectrum
Selected frequency:
.... select ....
Base
37.1163
58.4579
62.9095
89.2652
120.2044
156.3372
211.2411
214.3376
218.3290
229.5482
267.6750
300.0582
337.3136
340.1978
372.9316
391.7184
399.7215
427.0607
440.4230
466.3669
478.5899
487.5499
527.5637
532.9098
553.6411
598.2409
621.1381
629.2292
680.0879
691.7747
710.2562
720.4891
730.6533
771.0408
791.1584
797.2922
826.1008
842.9955
867.5400
876.3391
881.0137
890.0981
902.4090
925.6902
953.4348
960.7983
962.5522
970.3975
983.3560
986.9115
1009.9946
1022.5146
1042.6251
1065.2040
1072.6798
1087.0955
1098.6483
1105.1285
1142.9917
1156.8455
1166.7532
1170.6486
1173.4162
1178.5556
1182.4362
1219.0768
1239.4929
1240.3101
1253.1714
1273.5116
1277.6974
1281.7717
1314.2859
1322.0715
1327.0221
1340.1210
1342.2336
1356.0508
1367.6724
1388.5136
1392.4568
1439.7181
1448.8835
1455.6254
1461.3329
1463.1178
1470.0260
1481.3518
1491.6007
1591.3735
1595.8462
1612.7928
1626.2957
1640.9320
2868.3126
2931.1861
2936.6161
2977.4067
2985.9576
3025.2107
3029.7452
3044.8145
3055.6242
3105.3791
3113.3016
3121.6332
3123.5321
3124.2586
3137.3760
3149.6310
3155.6099
3471.4463
3568.3821
3709.4225
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5883
0.6992
2.0564
2.2503
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.6910
-120.6167
-111.1620
-0.1616
-5.5991
4.8060
Report data
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