GENERAL INFO

Title: 000017243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -463.081662908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2701 0.7185 -1.6445 2.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9629 -59.4837 -64.6942 -4.6469 4.0329 3.6034

JOB |

Energies

Energy Value Units
SCF Done: -463.081711955 Eh
Zero-point correction 0.203544 Eh
Thermal correction to Energy 0.215308 Eh
Thermal correction to Enthalpy 0.216252 Eh
Thermal correction to Gibbs Free Energy 0.163988 Eh
Sum of electronic and zero-point Energies -462.878168 Eh
Sum of electronic and thermal Energies -462.866404 Eh
Sum of electronic and thermal Enthalpies -462.865460 Eh
Sum of electronic and thermal Free Energies -462.917724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3298 0.3601 -1.7133 2.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5439 -58.3855 -65.3641 -3.8295 5.3909 2.1795

Report data Creative Commons License
This HTML file Creative Commons License