GENERAL INFO

Title: 000011505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7163
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: -385.553155290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9640 1.1871 -0.4548 2.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9288 -50.7282 -53.5659 4.8068 0.4664 1.1572

JOB |

Energies

Energy Value Units
SCF Done: -385.553162094 Eh
Zero-point correction 0.157232 Eh
Thermal correction to Energy 0.166307 Eh
Thermal correction to Enthalpy 0.167252 Eh
Thermal correction to Gibbs Free Energy 0.121895 Eh
Sum of electronic and zero-point Energies -385.395930 Eh
Sum of electronic and thermal Energies -385.386855 Eh
Sum of electronic and thermal Enthalpies -385.385911 Eh
Sum of electronic and thermal Free Energies -385.431267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0326 0.9060 0.7213 2.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2830 -49.8539 -53.9074 -4.3349 -0.8089 0.0022

Report data Creative Commons License
This HTML file Creative Commons License