GENERAL INFO

Title: 000176058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106870
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: -836.759638752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3105 2.8034 -2.6338 4.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8834 -104.7341 -107.0687 6.5479 1.1488 -1.1636

JOB |

Energies

Energy Value Units
SCF Done: -836.759649813 Eh
Zero-point correction 0.230916 Eh
Thermal correction to Energy 0.245559 Eh
Thermal correction to Enthalpy 0.246503 Eh
Thermal correction to Gibbs Free Energy 0.187919 Eh
Sum of electronic and zero-point Energies -836.528734 Eh
Sum of electronic and thermal Energies -836.514091 Eh
Sum of electronic and thermal Enthalpies -836.513147 Eh
Sum of electronic and thermal Free Energies -836.571730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3659 -1.5839 3.4682 4.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0195 -106.1669 -106.3025 -6.7256 1.7291 -1.4302

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