GENERAL INFO

Title: 000120830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -914.249706100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0582 -0.8238 -0.5348 4.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2763 -121.2780 -113.5886 2.5079 -2.5029 12.8974

JOB |

Energies

Energy Value Units
SCF Done: -914.249676791 Eh
Zero-point correction 0.275327 Eh
Thermal correction to Energy 0.294359 Eh
Thermal correction to Enthalpy 0.295303 Eh
Thermal correction to Gibbs Free Energy 0.227186 Eh
Sum of electronic and zero-point Energies -913.974349 Eh
Sum of electronic and thermal Energies -913.955318 Eh
Sum of electronic and thermal Enthalpies -913.954374 Eh
Sum of electronic and thermal Free Energies -914.022491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0761 -0.7484 0.5069 4.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5047 -122.9739 -111.9732 -2.5808 -2.2888 -12.2601

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