GENERAL INFO

Title: 000074096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 2
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: -423.825700118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9132 -1.6114 0.2551 1.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4758 -58.8062 -52.7958 7.8741 -0.4659 -0.8573

JOB |

Energies

Energy Value Units
SCF Done: -423.825698879 Eh
Zero-point correction 0.175489 Eh
Thermal correction to Energy 0.185957 Eh
Thermal correction to Enthalpy 0.186901 Eh
Thermal correction to Gibbs Free Energy 0.137706 Eh
Sum of electronic and zero-point Energies -423.650209 Eh
Sum of electronic and thermal Energies -423.639742 Eh
Sum of electronic and thermal Enthalpies -423.638798 Eh
Sum of electronic and thermal Free Energies -423.687993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8909 -1.6320 -0.1956 1.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2150 -58.9767 -52.8744 -7.8096 -0.1724 1.0496

Report data Creative Commons License
This HTML file Creative Commons License