GENERAL INFO

Title: 000149629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 1
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: -384.262457615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6877 0.4695 -2.2175 2.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7191 -47.4260 -57.9796 0.0653 1.3507 0.8394

JOB |

Energies

Energy Value Units
SCF Done: -384.262425180 Eh
Zero-point correction 0.133047 Eh
Thermal correction to Energy 0.140842 Eh
Thermal correction to Enthalpy 0.141786 Eh
Thermal correction to Gibbs Free Energy 0.100967 Eh
Sum of electronic and zero-point Energies -384.129378 Eh
Sum of electronic and thermal Energies -384.121584 Eh
Sum of electronic and thermal Enthalpies -384.120639 Eh
Sum of electronic and thermal Free Energies -384.161459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6511 0.6011 -2.1967 2.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6005 -47.7239 -57.8375 -0.1617 0.9381 1.7918

Report data Creative Commons License
This HTML file Creative Commons License