GENERAL INFO

Title: 000078169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 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: -799.885904493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5597 4.9026 1.7152 5.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2863 -108.2769 -101.8756 -16.7846 -8.7781 -3.0113

JOB |

Energies

Energy Value Units
SCF Done: -799.885885370 Eh
Zero-point correction 0.242447 Eh
Thermal correction to Energy 0.258828 Eh
Thermal correction to Enthalpy 0.259772 Eh
Thermal correction to Gibbs Free Energy 0.196496 Eh
Sum of electronic and zero-point Energies -799.643439 Eh
Sum of electronic and thermal Energies -799.627057 Eh
Sum of electronic and thermal Enthalpies -799.626113 Eh
Sum of electronic and thermal Free Energies -799.689389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7471 -5.0828 -0.3817 5.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7173 -108.4153 -100.8152 -20.7198 -1.2942 -0.3248

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