GENERAL INFO
Title:
000058967
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38008
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 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:
-692.147850876
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5383
1.4656
-0.1697
1.5705
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.0597
-90.4063
-104.3932
-9.6937
0.7454
-4.4082
JOB
|
Energies
Energy
Value
Units
SCF Done:
-692.147869492
Eh
Zero-point correction
0.319114
Eh
Thermal correction to Energy
0.334240
Eh
Thermal correction to Enthalpy
0.335184
Eh
Thermal correction to Gibbs Free Energy
0.276189
Eh
Sum of electronic and zero-point Energies
-691.828756
Eh
Sum of electronic and thermal Energies
-691.813630
Eh
Sum of electronic and thermal Enthalpies
-691.812686
Eh
Sum of electronic and thermal Free Energies
-691.871680
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.1258
41.4235
59.2911
93.8141
160.2364
167.1946
197.3923
218.5556
227.3800
267.1303
295.1593
317.5042
329.0200
410.6960
421.9487
428.3220
444.2622
453.5732
488.0348
502.3340
535.8648
551.0188
576.0608
584.8565
631.4093
720.8702
746.6665
747.7414
751.9151
774.2038
805.1715
821.3676
823.2755
848.2825
867.1310
877.5667
886.8584
929.2762
956.7170
968.1312
968.9172
1011.2337
1029.4369
1049.5832
1055.9711
1060.2900
1087.8285
1094.2646
1105.3389
1113.4969
1123.4573
1134.1264
1149.6006
1166.5331
1187.3617
1204.9507
1237.8625
1247.8009
1255.8320
1263.7442
1270.1383
1285.8704
1300.8597
1311.2323
1335.5699
1340.4477
1344.7896
1347.7320
1354.6315
1370.5758
1389.5166
1420.0443
1431.9589
1451.3343
1458.8043
1459.4842
1460.3671
1468.5824
1473.2501
1479.3661
1481.1638
1483.1950
1564.9903
1586.2967
1631.2725
2801.5847
2818.2824
2848.5108
2967.6025
2976.0440
2982.8819
2983.8075
3017.3602
3030.4889
3031.8911
3042.0264
3046.5921
3055.2774
3087.9457
3120.7914
3128.1782
3142.3064
3160.5409
3219.5270
3614.2262
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6804
-1.4141
0.0564
1.5703
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.8535
-91.3352
-105.5028
-10.4856
0.3892
2.2927
Report data
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