GENERAL INFO

Title: 000281640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O2
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: -461.889309535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -5.2398 5.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0766 -53.1110 -66.3238 0.0023 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -461.889309530 Eh
Zero-point correction 0.185504 Eh
Thermal correction to Energy 0.194315 Eh
Thermal correction to Enthalpy 0.195260 Eh
Thermal correction to Gibbs Free Energy 0.151771 Eh
Sum of electronic and zero-point Energies -461.703806 Eh
Sum of electronic and thermal Energies -461.694994 Eh
Sum of electronic and thermal Enthalpies -461.694050 Eh
Sum of electronic and thermal Free Energies -461.737539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -5.2398 5.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0766 -53.1110 -66.6818 0.0058 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License