GENERAL INFO
Title:
000108388
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86031
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 22 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:
-621.047324270
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0725
-1.0737
2.5896
2.8043
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.1121
-89.9975
-99.8274
-3.3930
6.9340
2.3052
JOB
|
Energies
Energy
Value
Units
SCF Done:
-621.047352215
Eh
Zero-point correction
0.325332
Eh
Thermal correction to Energy
0.341000
Eh
Thermal correction to Enthalpy
0.341944
Eh
Thermal correction to Gibbs Free Energy
0.283773
Eh
Sum of electronic and zero-point Energies
-620.722020
Eh
Sum of electronic and thermal Energies
-620.706353
Eh
Sum of electronic and thermal Enthalpies
-620.705408
Eh
Sum of electronic and thermal Free Energies
-620.763579
Eh
IR spectrum
Selected frequency:
.... select ....
Base
43.1825
60.0864
81.1289
118.1243
163.6090
181.8657
212.0249
222.1110
239.3444
258.4411
263.8713
270.6741
276.2296
309.0917
330.7733
341.3186
355.8598
385.6031
413.0363
437.9170
453.2558
487.9712
515.0509
563.9414
590.5769
621.7319
644.9444
777.1974
789.2234
829.4040
854.6154
873.5427
882.3641
912.7620
920.4109
921.6384
927.1100
952.7827
964.0460
987.5140
1006.3533
1007.9393
1028.9471
1048.2573
1065.4702
1093.5705
1109.7971
1122.9272
1143.4742
1158.3383
1167.3118
1181.4666
1200.6346
1203.0313
1224.3492
1258.7398
1266.2157
1281.8459
1292.8785
1325.5601
1333.8721
1339.3561
1342.0456
1346.3170
1363.7303
1367.6336
1379.2967
1388.5951
1390.4102
1440.9034
1452.5087
1453.5442
1460.9244
1464.1098
1464.9199
1472.3227
1472.7500
1475.3616
1478.5222
1481.8756
1489.5347
1641.8011
1685.0306
2822.7597
2941.2883
2943.3559
2948.1257
2965.8215
2969.7108
2969.9298
2972.6497
2973.7437
2977.3726
2993.0316
2995.8957
3003.7630
3024.3510
3032.9077
3041.3609
3060.6953
3065.4730
3066.0524
3073.0648
3077.8497
3078.2286
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0567
-0.9697
-2.6309
2.8045
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.2068
-89.7963
-100.0288
3.1285
7.1262
-1.8807
Report data
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