GENERAL INFO

Title: 000189567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -912.792187068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0823 1.3971 -0.7788 1.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2552 -116.2733 -109.4458 8.8491 -1.5983 -3.9179

JOB |

Energies

Energy Value Units
SCF Done: -912.792213437 Eh
Zero-point correction 0.240093 Eh
Thermal correction to Energy 0.256411 Eh
Thermal correction to Enthalpy 0.257355 Eh
Thermal correction to Gibbs Free Energy 0.194033 Eh
Sum of electronic and zero-point Energies -912.552120 Eh
Sum of electronic and thermal Energies -912.535803 Eh
Sum of electronic and thermal Enthalpies -912.534858 Eh
Sum of electronic and thermal Free Energies -912.598181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2325 1.5827 0.0857 1.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1618 -110.4434 -113.7764 -9.7258 3.1104 4.5854

Report data Creative Commons License
This HTML file Creative Commons License