GENERAL INFO
Title:
000108436
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85991
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 11 N 1 O 3
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:
-553.112995891
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.0904
-0.7477
-0.1323
4.1602
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.6313
-60.8121
-66.1795
2.8772
5.1913
-3.5412
JOB
|
Energies
Energy
Value
Units
SCF Done:
-553.112986936
Eh
Zero-point correction
0.177342
Eh
Thermal correction to Energy
0.188560
Eh
Thermal correction to Enthalpy
0.189504
Eh
Thermal correction to Gibbs Free Energy
0.139239
Eh
Sum of electronic and zero-point Energies
-552.935645
Eh
Sum of electronic and thermal Energies
-552.924427
Eh
Sum of electronic and thermal Enthalpies
-552.923483
Eh
Sum of electronic and thermal Free Energies
-552.973748
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.5111
59.7697
89.1576
127.3213
150.7164
176.1995
209.4408
252.3321
317.5586
333.7700
471.4113
484.2260
510.0575
544.2542
562.4754
612.4809
648.2856
652.1288
754.7002
820.0139
860.5343
897.3591
933.4908
982.1246
1022.3218
1045.0007
1057.5947
1112.9518
1119.7398
1123.8769
1135.7106
1201.5132
1212.2579
1234.9081
1259.6152
1277.3830
1278.8222
1307.4317
1331.9080
1368.5955
1379.0948
1420.6533
1437.7906
1455.5802
1479.1327
1480.6855
1491.4666
1643.0452
1662.9866
2949.8143
2961.3779
2995.8821
3011.1709
3013.4505
3039.9629
3057.4351
3087.2307
3089.0968
3106.0504
3509.4094
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0913
0.7536
-0.0194
4.1602
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.8190
-61.0153
-66.2794
2.6929
-5.3356
3.7341
Report data
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