GENERAL INFO
Title:
000124445
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90805
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 15 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:
-782.754643944
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.8814
2.5175
0.0988
6.3983
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.0555
-90.6875
-95.8943
-3.8247
0.2468
-0.0125
JOB
|
Energies
Energy
Value
Units
SCF Done:
-782.754619405
Eh
Zero-point correction
0.245481
Eh
Thermal correction to Energy
0.261532
Eh
Thermal correction to Enthalpy
0.262476
Eh
Thermal correction to Gibbs Free Energy
0.203165
Eh
Sum of electronic and zero-point Energies
-782.509138
Eh
Sum of electronic and thermal Energies
-782.493088
Eh
Sum of electronic and thermal Enthalpies
-782.492144
Eh
Sum of electronic and thermal Free Energies
-782.551454
Eh
IR spectrum
Selected frequency:
.... select ....
Base
52.3532
71.7298
83.9836
107.1794
152.7609
167.1851
182.0075
183.3768
213.1313
242.1920
256.3982
270.9498
308.5791
310.7419
315.9272
329.7958
371.1741
385.1042
392.2709
398.7122
413.7301
452.2389
507.6219
514.2217
525.0337
606.9627
652.7122
688.5171
698.9017
732.1935
759.2483
785.2576
869.2293
879.6446
887.2886
893.3905
902.9497
924.6830
932.6112
951.3174
1010.6484
1026.6731
1032.8345
1083.0076
1113.2129
1136.0154
1151.8650
1186.3986
1202.3896
1217.3431
1223.7183
1254.7287
1289.6295
1313.8531
1365.8554
1372.8140
1376.2268
1394.2377
1409.1575
1438.0462
1446.8130
1456.8586
1470.4482
1470.5971
1473.3073
1478.4986
1480.2839
1493.8178
1497.7798
1509.1324
1585.8373
1621.8861
2833.9347
2961.5037
2970.7417
2979.1967
2982.6049
3050.9772
3063.5899
3067.4042
3069.2254
3078.5721
3111.3773
3114.4601
3128.7900
3186.0771
3198.1189
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.6108
3.0768
0.0106
6.3990
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.6786
-89.9757
-95.8881
-2.1838
-0.0015
-0.0235
Report data
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