GENERAL INFO

Title: 000219809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO
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: -631.102462454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5695 1.4449 1.5986 2.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7368 -84.4605 -81.8688 3.4392 4.2749 11.3861

JOB |

Energies

Energy Value Units
SCF Done: -631.102416195 Eh
Zero-point correction 0.202515 Eh
Thermal correction to Energy 0.214929 Eh
Thermal correction to Enthalpy 0.215873 Eh
Thermal correction to Gibbs Free Energy 0.162598 Eh
Sum of electronic and zero-point Energies -630.899901 Eh
Sum of electronic and thermal Energies -630.887487 Eh
Sum of electronic and thermal Enthalpies -630.886543 Eh
Sum of electronic and thermal Free Energies -630.939818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5682 2.1564 0.0051 2.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8310 -71.9396 -94.6246 -5.3358 -0.0869 -0.0182

Report data Creative Commons License
This HTML file Creative Commons License