GENERAL INFO

Title: 000007249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -385.563637737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5814 1.3370 0.0003 1.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8069 -49.8149 -57.6934 6.5337 0.0004 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -385.563649662 Eh
Zero-point correction 0.156650 Eh
Thermal correction to Energy 0.165586 Eh
Thermal correction to Enthalpy 0.166530 Eh
Thermal correction to Gibbs Free Energy 0.123501 Eh
Sum of electronic and zero-point Energies -385.407000 Eh
Sum of electronic and thermal Energies -385.398063 Eh
Sum of electronic and thermal Enthalpies -385.397119 Eh
Sum of electronic and thermal Free Energies -385.440148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5601 -1.3460 0.0003 1.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6458 -49.9764 -57.6936 6.5284 -0.0004 0.0006

Report data Creative Commons License
This HTML file Creative Commons License