GENERAL INFO

Title: 000119494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 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: -913.094665251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4594 -1.3462 0.6047 1.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4298 -131.0109 -110.0892 0.8285 -8.7760 -7.3891

JOB |

Energies

Energy Value Units
SCF Done: -913.094663710 Eh
Zero-point correction 0.256239 Eh
Thermal correction to Energy 0.273446 Eh
Thermal correction to Enthalpy 0.274390 Eh
Thermal correction to Gibbs Free Energy 0.207461 Eh
Sum of electronic and zero-point Energies -912.838425 Eh
Sum of electronic and thermal Energies -912.821218 Eh
Sum of electronic and thermal Enthalpies -912.820274 Eh
Sum of electronic and thermal Free Energies -912.887202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4489 -1.3177 0.6718 1.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8764 -131.5295 -109.8631 0.6613 -8.0216 -6.6127

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