GENERAL INFO

Title: 000071606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46313
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: -423.860670565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2968 -1.1805 -0.6570 1.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0122 -57.6482 -55.6412 0.2937 1.1302 -2.7391

JOB |

Energies

Energy Value Units
SCF Done: -423.860684514 Eh
Zero-point correction 0.179497 Eh
Thermal correction to Energy 0.188069 Eh
Thermal correction to Enthalpy 0.189014 Eh
Thermal correction to Gibbs Free Energy 0.144724 Eh
Sum of electronic and zero-point Energies -423.681187 Eh
Sum of electronic and thermal Energies -423.672615 Eh
Sum of electronic and thermal Enthalpies -423.671671 Eh
Sum of electronic and thermal Free Energies -423.715961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2652 -1.1874 0.6580 1.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9866 -57.6614 -55.6804 -0.0939 1.0330 2.7905

Report data Creative Commons License
This HTML file Creative Commons License