GENERAL INFO

Title: 000176056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105547
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: -836.759638687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3092 2.7915 2.6478 4.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8824 -104.7457 -107.0598 6.5587 -1.1278 1.1747

JOB |

Energies

Energy Value Units
SCF Done: -836.759649618 Eh
Zero-point correction 0.230915 Eh
Thermal correction to Energy 0.245559 Eh
Thermal correction to Enthalpy 0.246503 Eh
Thermal correction to Gibbs Free Energy 0.187916 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 -836.571733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3651 -1.5849 3.4684 4.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0181 -106.1645 -106.3034 6.7349 -1.7256 -1.4292

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