GENERAL INFO

Title: 000077350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -836.725801959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -1.5551 -0.0003 1.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5975 -102.8711 -112.4101 0.0015 0.0034 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -836.725801957 Eh
Zero-point correction 0.228321 Eh
Thermal correction to Energy 0.244241 Eh
Thermal correction to Enthalpy 0.245185 Eh
Thermal correction to Gibbs Free Energy 0.183904 Eh
Sum of electronic and zero-point Energies -836.497481 Eh
Sum of electronic and thermal Energies -836.481561 Eh
Sum of electronic and thermal Enthalpies -836.480617 Eh
Sum of electronic and thermal Free Energies -836.541898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -1.5551 0.0003 1.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5975 -102.9290 -112.4101 -0.0039 0.0033 0.0005

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