GENERAL INFO

Title: 000267569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO
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: -439.654601350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6092 -2.3156 0.0700 2.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1413 -51.5292 -62.9194 -8.6578 0.2470 -0.5203

JOB |

Energies

Energy Value Units
SCF Done: -439.654582913 Eh
Zero-point correction 0.152457 Eh
Thermal correction to Energy 0.161345 Eh
Thermal correction to Enthalpy 0.162289 Eh
Thermal correction to Gibbs Free Energy 0.118835 Eh
Sum of electronic and zero-point Energies -439.502125 Eh
Sum of electronic and thermal Energies -439.493238 Eh
Sum of electronic and thermal Enthalpies -439.492294 Eh
Sum of electronic and thermal Free Energies -439.535748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2124 -2.5470 0.0056 2.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9525 -54.5750 -62.9399 -9.0394 0.0083 0.0079

Report data Creative Commons License
This HTML file Creative Commons License