GENERAL INFO
Title:
000064620
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39913
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 25 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:
-640.458554669
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2282
0.6076
-0.4279
0.7774
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.8996
-101.5322
-97.3345
0.7895
-0.7925
1.6138
JOB
|
Energies
Energy
Value
Units
SCF Done:
-640.458901696
Eh
Zero-point correction
0.373206
Eh
Thermal correction to Energy
0.386315
Eh
Thermal correction to Enthalpy
0.387259
Eh
Thermal correction to Gibbs Free Energy
0.333645
Eh
Sum of electronic and zero-point Energies
-640.085696
Eh
Sum of electronic and thermal Energies
-640.072587
Eh
Sum of electronic and thermal Enthalpies
-640.071643
Eh
Sum of electronic and thermal Free Energies
-640.125257
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-32.0623
27.3371
70.6781
83.9638
167.2525
212.7574
241.0041
289.0361
301.0048
330.7923
382.7632
391.6451
394.1406
413.2653
435.2676
438.4307
439.4379
529.2110
586.9825
610.6212
617.9904
635.9874
643.6503
709.1733
761.6917
772.6674
798.3372
808.5018
811.2605
863.5244
869.6917
874.6274
874.7292
887.8971
921.9089
934.4084
943.1891
947.2514
963.4662
967.0891
969.0853
976.6707
987.9972
1038.2354
1046.9092
1049.4694
1060.8444
1078.0940
1092.5746
1099.3137
1100.4763
1102.7339
1107.0929
1110.2509
1160.0804
1163.5176
1171.1761
1181.0796
1184.3936
1196.7542
1224.1626
1250.8097
1260.0333
1262.3281
1278.1788
1280.4434
1282.6814
1287.3528
1293.2553
1295.9453
1302.3697
1303.6898
1307.6513
1312.7352
1323.2147
1338.3304
1339.1078
1346.4023
1350.7612
1360.1571
1361.5913
1450.4124
1452.3388
1457.8671
1460.3639
1463.1420
1464.4969
1466.9982
1470.3908
1472.5694
1484.6258
1490.0524
2947.1080
2956.4038
2959.8180
2961.7533
2962.9024
2967.3923
2969.6477
2977.1830
2987.6624
2990.6994
2991.7945
3001.2937
3003.2579
3008.8795
3015.7233
3018.0970
3019.6093
3026.7181
3027.1877
3034.4582
3039.9937
3059.7391
3064.1898
3079.2639
3423.9346
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2221
0.7065
-0.2363
0.7773
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.8568
-102.1512
-96.7944
0.9486
-0.5461
0.1958
Report data
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