GENERAL INFO

Title: 000098095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -386.728694046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 2.0369 1.8039 2.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2670 -54.9717 -56.3799 -5.8788 -3.9873 -2.9822

JOB |

Energies

Energy Value Units
SCF Done: -386.728700732 Eh
Zero-point correction 0.178290 Eh
Thermal correction to Energy 0.187955 Eh
Thermal correction to Enthalpy 0.188899 Eh
Thermal correction to Gibbs Free Energy 0.142311 Eh
Sum of electronic and zero-point Energies -386.550411 Eh
Sum of electronic and thermal Energies -386.540746 Eh
Sum of electronic and thermal Enthalpies -386.539802 Eh
Sum of electronic and thermal Free Energies -386.586389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0448 1.9966 1.8480 2.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0138 -55.2671 -56.3111 -5.5871 -3.9396 -2.9768

Report data Creative Commons License
This HTML file Creative Commons License