GENERAL INFO

Title: 000292952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO2
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: -668.236827066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7362 -0.3004 0.9274 1.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9672 -85.8411 -91.9165 0.8541 0.8333 -5.1146

JOB |

Energies

Energy Value Units
SCF Done: -668.236828806 Eh
Zero-point correction 0.200526 Eh
Thermal correction to Energy 0.213793 Eh
Thermal correction to Enthalpy 0.214737 Eh
Thermal correction to Gibbs Free Energy 0.160546 Eh
Sum of electronic and zero-point Energies -668.036303 Eh
Sum of electronic and thermal Energies -668.023036 Eh
Sum of electronic and thermal Enthalpies -668.022091 Eh
Sum of electronic and thermal Free Energies -668.076283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7717 -0.3586 0.8353 1.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2461 -85.8189 -92.0590 0.2505 -0.5499 -5.0462

Report data Creative Commons License
This HTML file Creative Commons License