GENERAL INFO
Title:
000055877
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36851
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 22 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:
-845.581170527
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9706
0.6891
-2.0921
2.4070
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.5578
-127.1348
-117.8119
0.8411
-4.5509
-4.6570
JOB
|
Energies
Energy
Value
Units
SCF Done:
-845.581205447
Eh
Zero-point correction
0.365058
Eh
Thermal correction to Energy
0.383304
Eh
Thermal correction to Enthalpy
0.384248
Eh
Thermal correction to Gibbs Free Energy
0.319557
Eh
Sum of electronic and zero-point Energies
-845.216147
Eh
Sum of electronic and thermal Energies
-845.197901
Eh
Sum of electronic and thermal Enthalpies
-845.196957
Eh
Sum of electronic and thermal Free Energies
-845.261648
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.5430
51.8874
58.4110
87.0367
118.1857
139.0753
154.5005
182.5347
208.7069
211.5807
229.3553
252.3395
290.3677
298.9633
302.7884
327.0366
334.2490
397.5078
401.1909
425.7051
431.5462
445.3991
466.2289
477.4840
486.5664
530.4612
537.5250
554.7578
586.3475
613.2444
632.4941
682.9268
696.5607
715.9221
729.7197
730.7506
746.1810
772.3738
800.0845
816.3974
826.1158
847.3493
873.5640
878.9452
887.1367
902.5748
927.6724
935.7837
952.9736
960.5471
967.2375
986.3083
991.8337
1010.1911
1022.6944
1042.4893
1048.7566
1065.1642
1072.9757
1086.9869
1103.9398
1142.2800
1147.2542
1155.0979
1165.2412
1168.1857
1172.4019
1179.2292
1212.5966
1219.0314
1239.1707
1239.8437
1252.8073
1272.7663
1277.1653
1281.5605
1295.7970
1313.7436
1320.5761
1339.0240
1341.2962
1354.7263
1367.2317
1387.9082
1388.2953
1399.1953
1437.3078
1441.0167
1449.0473
1455.7296
1461.1974
1466.0576
1473.1996
1481.4738
1482.7592
1515.4124
1586.0850
1593.9571
1612.9000
1627.1043
1640.3952
2868.1352
2930.3153
2936.2696
2947.3446
2976.9390
2985.6293
3013.1119
3024.7163
3029.2156
3044.3751
3055.2567
3081.0955
3105.2822
3110.6466
3119.0211
3122.9105
3136.3472
3137.3218
3155.4084
3470.1969
3573.3824
3713.8664
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0024
0.6744
2.0817
2.4069
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.5262
-127.0299
-118.1547
-0.3167
-4.5138
4.6570
Report data
This HTML file