GENERAL INFO
Title:
/COOEt/singlet product_COOEt_singlet
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216995
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Guo, Wentao
Formula:
C11H13NO4
Calculation type:
Geometry optimization Minimum
Method(s):
RPBE1PBE
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:
-781.301493335
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1037
-3.6844
-1.0414
3.8302
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.1682
-93.6459
-94.0596
-25.1385
-5.2754
1.1988
JOB
|
Energies
Energy
Value
Units
SCF Done:
-781.301493335
Eh
Zero-point correction
0.232059
Eh
Thermal correction to Energy
0.247608
Eh
Thermal correction to Enthalpy
0.248552
Eh
Thermal correction to Gibbs Free Energy
0.186913
Eh
Sum of electronic and zero-point Energies
-781.069434
Eh
Sum of electronic and thermal Energies
-781.053885
Eh
Sum of electronic and thermal Enthalpies
-781.052941
Eh
Sum of electronic and thermal Free Energies
-781.114580
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.5360
32.5791
51.5448
75.2973
82.5311
87.5664
106.6736
142.2360
183.0491
234.6040
264.1106
276.7017
294.6574
336.7248
345.7971
369.5125
390.7411
455.7810
490.2991
549.8353
568.1423
589.2264
620.5834
642.6338
656.1459
717.3040
737.9817
786.3441
804.5931
813.4071
858.9210
860.2290
905.3096
936.4619
944.8871
958.9800
995.5936
1030.3786
1034.2301
1041.9219
1079.8306
1131.2008
1138.5633
1167.2630
1169.1888
1232.0646
1268.5859
1293.4678
1315.1967
1325.2173
1341.8190
1366.8462
1373.6744
1408.2735
1417.1296
1425.8046
1437.7523
1441.1651
1452.4852
1471.5893
1486.4204
1511.0883
1570.8472
1604.0410
1663.8286
1678.0920
1721.2192
1784.1577
2905.3269
3064.0609
3076.6424
3079.1099
3136.9312
3166.2021
3170.4365
3172.8486
3203.7715
3223.2350
3224.8280
3245.1636
3618.6800
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1037
-3.6844
-1.0414
3.8302
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.1682
-93.6459
-94.0596
-25.1385
-5.2754
1.1988
Report data
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