GENERAL INFO
Title:
000106753
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86375
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 18 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:
-466.455609630
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4827
2.9973
-1.4717
3.6535
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.3817
-76.7619
-68.2280
-7.6439
3.2766
3.3389
JOB
|
Energies
Energy
Value
Units
SCF Done:
-466.455611414
Eh
Zero-point correction
0.258515
Eh
Thermal correction to Energy
0.270929
Eh
Thermal correction to Enthalpy
0.271873
Eh
Thermal correction to Gibbs Free Energy
0.219741
Eh
Sum of electronic and zero-point Energies
-466.197097
Eh
Sum of electronic and thermal Energies
-466.184682
Eh
Sum of electronic and thermal Enthalpies
-466.183738
Eh
Sum of electronic and thermal Free Energies
-466.235870
Eh
IR spectrum
Selected frequency:
.... select ....
Base
55.1634
61.1039
84.5495
98.6114
126.3702
173.2021
217.0863
227.3185
268.7040
301.4288
336.7727
372.9658
393.9283
437.9868
473.6592
499.9384
554.2762
653.9143
733.3616
780.4837
820.8256
826.0418
843.4736
883.1764
887.8718
900.2976
956.9991
972.6692
1012.0479
1029.7075
1047.0515
1057.6251
1076.1260
1097.0509
1107.6132
1131.6887
1158.8594
1206.7251
1226.1410
1227.7924
1237.8040
1266.4291
1273.6329
1277.5965
1293.1042
1304.2555
1323.2258
1334.1106
1344.7864
1350.4325
1356.8662
1388.2148
1392.2187
1437.0070
1444.9087
1456.8814
1463.5412
1473.5829
1476.1629
1476.4769
1483.5782
1485.6925
1630.1101
2946.2992
2951.5220
2953.1810
2969.0571
2970.2283
2972.0615
2972.9433
2977.7817
2988.4950
2998.0781
3020.7307
3031.8452
3068.2588
3069.2251
3072.3270
3073.2261
3073.9227
3074.5131
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4676
-2.9954
-1.4907
3.6535
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.4639
-77.0279
-68.2029
-7.8096
-3.3602
-3.4013
Report data
This HTML file