GENERAL INFO
Title:
000066197
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39606
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 16 O 5
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:
-765.853944481
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4438
0.4655
2.2954
2.3838
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.8647
-92.0959
-99.4369
-4.7643
12.5693
1.8628
JOB
|
Energies
Energy
Value
Units
SCF Done:
-765.853958070
Eh
Zero-point correction
0.248649
Eh
Thermal correction to Energy
0.266801
Eh
Thermal correction to Enthalpy
0.267745
Eh
Thermal correction to Gibbs Free Energy
0.199538
Eh
Sum of electronic and zero-point Energies
-765.605309
Eh
Sum of electronic and thermal Energies
-765.587157
Eh
Sum of electronic and thermal Enthalpies
-765.586213
Eh
Sum of electronic and thermal Free Energies
-765.654420
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.0471
30.8123
40.5400
57.0913
60.3913
62.7080
71.8292
99.6799
116.8217
146.7349
162.5292
176.1739
207.7569
245.2600
246.3173
255.5742
262.1836
317.2268
340.3481
367.4944
404.0548
492.0004
505.4468
532.7007
574.9787
637.1659
645.5255
714.6330
772.1176
795.9972
799.6315
800.2063
806.3843
906.9697
915.2234
946.3051
982.6541
1019.3299
1025.9578
1027.6510
1103.9756
1111.8450
1114.0631
1134.8696
1136.7498
1143.3132
1164.7251
1181.0971
1222.1877
1242.0446
1249.8058
1250.6486
1288.7236
1343.2269
1355.4543
1357.4543
1369.1331
1401.2521
1402.0180
1422.8450
1446.5051
1452.7816
1463.1576
1465.6271
1473.3248
1474.2027
1485.7857
1486.4703
1610.7778
1643.6658
1651.1458
2981.4704
2993.9962
2997.6372
3013.1211
3013.7792
3028.5445
3051.3759
3067.3525
3071.7168
3072.7939
3084.9635
3090.9326
3094.1307
3104.8858
3110.3404
3124.8683
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3596
1.2898
-1.9720
2.3836
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.0459
-97.4751
-95.9845
11.3320
-4.7023
4.2811
Report data
This HTML file