GENERAL INFO
Title:
000115830
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89917
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 26 O 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:
-661.479969455
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5821
-1.1743
1.2333
1.7996
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.6720
-105.1567
-98.5989
-3.0168
0.1118
4.8842
JOB
|
Energies
Energy
Value
Units
SCF Done:
-661.479978288
Eh
Zero-point correction
0.378089
Eh
Thermal correction to Energy
0.394460
Eh
Thermal correction to Enthalpy
0.395404
Eh
Thermal correction to Gibbs Free Energy
0.336809
Eh
Sum of electronic and zero-point Energies
-661.101890
Eh
Sum of electronic and thermal Energies
-661.085518
Eh
Sum of electronic and thermal Enthalpies
-661.084574
Eh
Sum of electronic and thermal Free Energies
-661.143169
Eh
IR spectrum
Selected frequency:
.... select ....
Base
64.4493
96.8275
110.2745
137.8086
163.1357
178.7674
205.3448
215.3173
223.6711
244.9616
264.5422
276.4151
279.2220
300.6216
305.6796
342.9984
352.3573
367.0350
402.2238
410.9216
431.1728
440.8612
462.1766
492.0197
507.1350
558.3396
612.2907
614.1811
769.5647
774.5316
788.2913
803.8136
819.2752
857.6311
875.1538
892.8840
900.9077
911.6771
926.0898
931.6199
934.3970
953.9803
971.6058
982.1689
989.6417
998.1805
1029.7446
1051.2598
1054.8078
1069.0755
1073.0557
1091.9100
1105.9456
1121.9639
1148.1982
1154.2460
1163.5871
1178.3177
1185.2663
1193.5350
1224.7398
1235.3544
1239.5881
1243.7421
1256.9035
1268.2372
1281.2411
1288.2725
1298.0800
1307.6150
1314.0353
1321.0443
1328.5360
1331.9483
1334.1916
1339.5541
1364.9088
1374.0869
1384.0318
1392.0209
1394.6226
1411.9723
1453.8462
1461.1113
1461.5286
1463.9607
1465.1637
1467.1772
1470.9098
1473.4825
1473.7217
1478.7783
1483.9848
1494.7937
2933.6210
2937.3245
2958.8776
2960.8620
2962.0591
2962.5926
2963.1074
2964.8768
2965.2314
2968.1610
2972.4422
2979.2299
2985.3684
3012.7431
3021.4678
3024.1315
3030.5435
3040.0025
3042.5879
3050.8218
3056.4880
3060.1176
3063.0153
3070.3712
3081.2957
3548.0957
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5634
-1.2212
1.1956
1.7995
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.5971
-105.5437
-98.2802
-2.9014
-0.0460
4.6792
Report data
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