GENERAL INFO

Title: 000085729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54072
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: -463.082068641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8902 -1.0168 -1.8334 2.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5776 -59.8237 -65.9733 2.0157 0.3864 -2.7034

JOB |

Energies

Energy Value Units
SCF Done: -463.082071815 Eh
Zero-point correction 0.203384 Eh
Thermal correction to Energy 0.215853 Eh
Thermal correction to Enthalpy 0.216797 Eh
Thermal correction to Gibbs Free Energy 0.163639 Eh
Sum of electronic and zero-point Energies -462.878688 Eh
Sum of electronic and thermal Energies -462.866219 Eh
Sum of electronic and thermal Enthalpies -462.865275 Eh
Sum of electronic and thermal Free Energies -462.918433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1271 1.6428 -1.1035 2.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1018 -64.0919 -62.0851 0.2945 0.8391 3.6406

Report data Creative Commons License
This HTML file Creative Commons License