GENERAL INFO

Title: 000073761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43223
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: -423.837009641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5292 1.8143 3.8478 4.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5515 -52.8840 -55.3154 -2.1627 -0.7591 -3.8662

JOB |

Energies

Energy Value Units
SCF Done: -423.837045715 Eh
Zero-point correction 0.174484 Eh
Thermal correction to Energy 0.185910 Eh
Thermal correction to Enthalpy 0.186854 Eh
Thermal correction to Gibbs Free Energy 0.136803 Eh
Sum of electronic and zero-point Energies -423.662562 Eh
Sum of electronic and thermal Energies -423.651135 Eh
Sum of electronic and thermal Enthalpies -423.650191 Eh
Sum of electronic and thermal Free Energies -423.700242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4737 -2.1219 3.7095 4.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4403 -52.2780 -56.8486 0.3375 2.3968 3.7805

Report data Creative Commons License
This HTML file Creative Commons License