GENERAL INFO

Title: 000017167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -348.668211965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7590 -0.8826 1.1335 4.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0212 -50.7215 -47.0874 2.1084 -4.0242 0.5902

JOB |

Energies

Energy Value Units
SCF Done: -348.668172473 Eh
Zero-point correction 0.171468 Eh
Thermal correction to Energy 0.181453 Eh
Thermal correction to Enthalpy 0.182397 Eh
Thermal correction to Gibbs Free Energy 0.135147 Eh
Sum of electronic and zero-point Energies -348.496704 Eh
Sum of electronic and thermal Energies -348.486719 Eh
Sum of electronic and thermal Enthalpies -348.485775 Eh
Sum of electronic and thermal Free Energies -348.533025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7472 0.4984 1.3876 4.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4558 -49.9941 -47.8809 0.8167 4.8753 -1.5717

Report data Creative Commons License
This HTML file Creative Commons License