GENERAL INFO
Title:
000117505
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89494
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 17 N 1 O 4
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:
-707.949253944
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8605
-2.1750
0.4010
2.8901
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.8227
-81.2906
-84.4300
0.4645
7.7107
-0.8981
JOB
|
Energies
Energy
Value
Units
SCF Done:
-707.949273717
Eh
Zero-point correction
0.256509
Eh
Thermal correction to Energy
0.273437
Eh
Thermal correction to Enthalpy
0.274381
Eh
Thermal correction to Gibbs Free Energy
0.210972
Eh
Sum of electronic and zero-point Energies
-707.692765
Eh
Sum of electronic and thermal Energies
-707.675836
Eh
Sum of electronic and thermal Enthalpies
-707.674892
Eh
Sum of electronic and thermal Free Energies
-707.738301
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.7101
24.4996
44.8842
64.6421
103.7594
118.8102
139.2545
170.2908
175.0170
219.0572
234.3193
241.5915
253.8012
263.6650
292.5170
311.9097
316.0294
346.3304
368.7193
406.8786
446.7421
463.7763
497.2602
517.1457
597.6486
639.7556
651.0189
689.8516
700.6876
714.8424
784.6192
805.2464
814.0129
883.5403
917.4937
924.9976
954.6399
956.7714
1027.8860
1031.3330
1035.7655
1041.5665
1074.0691
1106.2648
1133.4467
1162.6389
1178.6994
1190.1205
1246.8951
1257.0947
1258.1199
1269.6952
1301.6162
1333.7866
1369.8274
1375.8893
1378.2739
1380.9281
1403.0707
1441.5965
1446.3008
1454.6531
1467.4219
1469.1822
1473.0118
1479.5102
1502.5269
1614.2654
1648.3350
1669.9209
2989.1104
2989.3746
2994.3793
2995.5203
3008.2361
3060.5025
3068.4864
3079.0901
3083.3700
3087.2810
3094.2091
3097.5990
3113.2362
3116.8086
3439.2507
3509.8559
3565.7284
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0102
-2.0418
0.3799
2.8903
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.8424
-81.3469
-84.7088
0.4278
7.7263
-1.3495
Report data
This HTML file