GENERAL INFO
Title:
000053584
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35249
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 15 N 1 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:
-934.107013816
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7807
2.6741
2.0212
3.7956
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.5486
-95.3445
-113.2847
-13.4247
-4.8106
-4.8956
JOB
|
Energies
Energy
Value
Units
SCF Done:
-934.107009766
Eh
Zero-point correction
0.262112
Eh
Thermal correction to Energy
0.281621
Eh
Thermal correction to Enthalpy
0.282565
Eh
Thermal correction to Gibbs Free Energy
0.208529
Eh
Sum of electronic and zero-point Energies
-933.844898
Eh
Sum of electronic and thermal Energies
-933.825388
Eh
Sum of electronic and thermal Enthalpies
-933.824444
Eh
Sum of electronic and thermal Free Energies
-933.898481
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.1622
18.0053
23.5823
30.7140
40.1815
56.7727
62.2640
62.8343
78.3408
106.0297
167.5929
182.6986
193.8366
237.8419
253.2346
257.0905
267.3143
315.8753
385.9133
403.8728
426.1658
461.0408
477.5617
523.0018
554.5277
561.8841
576.7568
588.0562
615.6756
638.3728
664.7432
705.1036
708.9635
751.3547
800.3835
807.7684
837.0566
844.2861
861.9361
864.6978
915.8030
957.6709
964.4636
980.5587
989.1396
1000.9690
1005.8146
1012.2380
1022.5208
1032.6914
1058.3707
1092.0607
1138.2601
1160.1613
1169.6525
1182.2330
1190.9636
1204.4424
1217.7840
1218.4410
1236.2429
1267.6638
1316.5765
1341.6433
1344.6143
1354.9352
1376.6007
1387.7831
1423.8592
1436.9666
1439.2741
1446.3180
1458.8974
1471.7968
1484.7529
1496.3899
1595.0070
1615.2861
1634.1328
1660.8910
1666.3526
2981.7024
2988.4916
3001.0484
3014.3144
3037.2578
3072.4662
3073.4103
3077.4184
3113.2291
3117.4241
3127.7299
3145.3441
3156.4928
3170.7853
3579.0143
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7559
2.8542
-1.7820
3.7954
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.7775
-94.5083
-113.1442
12.5846
-3.6747
6.2743
Report data
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