GENERAL INFO

Title: 000099443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 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: -743.355323094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8806 1.4656 -0.6584 1.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0301 -101.0711 -93.6844 8.8442 -3.0728 -6.8668

JOB |

Energies

Energy Value Units
SCF Done: -743.355331727 Eh
Zero-point correction 0.204548 Eh
Thermal correction to Energy 0.218745 Eh
Thermal correction to Enthalpy 0.219690 Eh
Thermal correction to Gibbs Free Energy 0.162800 Eh
Sum of electronic and zero-point Energies -743.150784 Eh
Sum of electronic and thermal Energies -743.136586 Eh
Sum of electronic and thermal Enthalpies -743.135642 Eh
Sum of electronic and thermal Free Energies -743.192532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8510 -1.4871 0.6490 1.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6063 -101.3636 -93.8335 -8.1086 3.0016 -6.8071

Report data Creative Commons License
This HTML file Creative Commons License