GENERAL INFO

Title: 000289794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183101
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: -668.189860480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6164 -1.4238 0.6180 3.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6157 -77.2895 -92.0279 5.4804 2.4287 -1.4736

JOB |

Energies

Energy Value Units
SCF Done: -668.189859484 Eh
Zero-point correction 0.202124 Eh
Thermal correction to Energy 0.214858 Eh
Thermal correction to Enthalpy 0.215802 Eh
Thermal correction to Gibbs Free Energy 0.161770 Eh
Sum of electronic and zero-point Energies -667.987736 Eh
Sum of electronic and thermal Energies -667.975002 Eh
Sum of electronic and thermal Enthalpies -667.974057 Eh
Sum of electronic and thermal Free Energies -668.028090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6045 1.5587 0.2513 3.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2966 -77.2013 -92.5057 5.0300 -3.5361 0.5895

Report data Creative Commons License
This HTML file Creative Commons License