GENERAL INFO
Title:
000106822
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86328
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:
-621.034082479
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1955
0.8045
-3.0500
3.3733
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.4697
-91.4573
-94.0868
-3.5348
7.9434
1.9748
JOB
|
Energies
Energy
Value
Units
SCF Done:
-621.034115234
Eh
Zero-point correction
0.322310
Eh
Thermal correction to Energy
0.339863
Eh
Thermal correction to Enthalpy
0.340807
Eh
Thermal correction to Gibbs Free Energy
0.276033
Eh
Sum of electronic and zero-point Energies
-620.711805
Eh
Sum of electronic and thermal Energies
-620.694252
Eh
Sum of electronic and thermal Enthalpies
-620.693308
Eh
Sum of electronic and thermal Free Energies
-620.758082
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.3445
42.8359
51.6023
54.2677
88.9033
122.7214
132.0875
135.4600
182.1384
190.9693
197.1337
206.5518
225.5759
253.2612
271.8516
299.0256
320.5613
343.3793
382.5920
389.3934
410.0971
421.3984
478.9553
504.3938
565.2781
610.2500
638.2714
673.7065
749.4961
787.6519
813.2199
844.4724
854.4488
875.7545
884.4067
932.4554
951.9664
963.2140
995.2946
1006.7327
1008.9125
1012.0709
1035.3140
1045.7340
1052.7726
1066.2424
1070.5756
1083.8326
1108.9999
1120.0935
1138.6924
1165.6613
1180.9239
1218.7492
1232.3450
1238.3866
1248.4793
1269.3613
1282.1397
1292.2582
1303.7211
1318.6544
1330.1330
1340.5504
1364.6843
1370.9978
1382.8612
1392.4521
1394.7747
1394.9966
1431.8122
1455.3346
1462.4621
1467.7809
1470.8031
1471.5889
1472.8492
1477.3500
1477.9619
1486.8960
1581.3650
1653.2879
1693.8314
2921.8186
2949.7387
2953.9188
2957.7431
2957.9189
2973.8601
2976.0547
2985.7058
2996.1627
3001.7343
3003.7394
3028.1758
3064.1471
3067.6511
3075.1744
3076.5672
3080.9130
3083.3052
3091.5885
3092.2656
3098.3305
3098.5501
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2308
-0.9105
3.0057
3.3732
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.6524
-91.5703
-93.7869
3.8802
-7.8112
2.0119
Report data
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