GENERAL INFO
Title:
000118243
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90384
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 29 N 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:
-947.242144769
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0132
0.0245
0.6772
0.6778
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.6322
-138.2268
-138.3437
1.6642
-1.6018
2.6401
JOB
|
Energies
Energy
Value
Units
SCF Done:
-947.242328282
Eh
Zero-point correction
0.459887
Eh
Thermal correction to Energy
0.481770
Eh
Thermal correction to Enthalpy
0.482715
Eh
Thermal correction to Gibbs Free Energy
0.406575
Eh
Sum of electronic and zero-point Energies
-946.782441
Eh
Sum of electronic and thermal Energies
-946.760558
Eh
Sum of electronic and thermal Enthalpies
-946.759614
Eh
Sum of electronic and thermal Free Energies
-946.835753
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.3486
30.4344
36.2033
43.9765
49.3695
58.0319
64.9931
79.2248
92.9007
131.8487
143.2173
192.2972
207.0647
225.6956
232.8978
246.2535
266.0165
289.8807
329.0383
341.5688
352.5630
402.4493
406.3480
422.6655
435.5297
466.2532
478.4035
486.1750
549.0796
599.1099
603.8806
616.8766
624.2009
634.8428
639.1665
702.9622
708.8220
751.4193
752.4770
761.2804
768.8776
788.2782
810.2207
825.6699
843.4174
849.7360
855.5704
857.4113
871.0800
895.2794
916.6834
925.9403
933.1444
943.1018
958.5403
961.8772
972.7677
976.9603
978.6489
989.4317
991.0939
992.5114
992.8120
993.7441
1022.6893
1027.9703
1032.2571
1043.0465
1068.9771
1077.4082
1083.5601
1100.5184
1107.5858
1120.0537
1121.1426
1141.9381
1152.5266
1170.7886
1171.3532
1171.7826
1180.4120
1187.0428
1188.8445
1192.0746
1196.1361
1205.1084
1215.1039
1217.9963
1235.0151
1237.6250
1246.0295
1249.0810
1258.0150
1275.2567
1279.0164
1295.7888
1306.6975
1313.6476
1322.5871
1335.3674
1337.3899
1339.3129
1345.0806
1357.8676
1371.5133
1380.3807
1383.5322
1391.6442
1438.8629
1440.6032
1449.9382
1453.6091
1457.0438
1460.8250
1461.9641
1464.9771
1475.9338
1480.0398
1480.4388
1482.9677
1590.8199
1591.4434
1608.2526
1613.4252
2801.8371
2805.3292
2824.4926
2941.7994
2971.8076
2978.4008
2984.7558
2987.5102
2998.6593
3007.1304
3011.2385
3018.6140
3021.0675
3040.7251
3051.1535
3055.2434
3068.8671
3079.2522
3098.9579
3112.6864
3114.2288
3116.5513
3120.9749
3131.8368
3133.5393
3141.8725
3143.4799
3160.8456
3161.3219
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0142
0.0236
-0.6769
0.6774
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.7024
-138.5259
-137.9861
-1.5647
1.4307
2.5858
Report data
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