GENERAL INFO

Title: 000061311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44905
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: -423.824550046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3186 0.6769 -1.3923 1.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6096 -55.2657 -57.9335 -0.8452 -2.0526 2.0802

JOB |

Energies

Energy Value Units
SCF Done: -423.824568281 Eh
Zero-point correction 0.175454 Eh
Thermal correction to Energy 0.186791 Eh
Thermal correction to Enthalpy 0.187735 Eh
Thermal correction to Gibbs Free Energy 0.136357 Eh
Sum of electronic and zero-point Energies -423.649114 Eh
Sum of electronic and thermal Energies -423.637777 Eh
Sum of electronic and thermal Enthalpies -423.636833 Eh
Sum of electronic and thermal Free Energies -423.688212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2896 -0.4671 -1.4820 1.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8297 -54.6732 -58.1510 -1.4024 2.2234 -1.6919

Report data Creative Commons License
This HTML file Creative Commons License