GENERAL INFO

Title: 000258200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O2
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: -464.216574086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0259 -0.4030 0.3098 2.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7242 -60.5360 -60.0818 3.1526 4.3793 1.4908

JOB |

Energies

Energy Value Units
SCF Done: -464.216565942 Eh
Zero-point correction 0.226563 Eh
Thermal correction to Energy 0.239054 Eh
Thermal correction to Enthalpy 0.239998 Eh
Thermal correction to Gibbs Free Energy 0.186250 Eh
Sum of electronic and zero-point Energies -463.990003 Eh
Sum of electronic and thermal Energies -463.977512 Eh
Sum of electronic and thermal Enthalpies -463.976568 Eh
Sum of electronic and thermal Free Energies -464.030315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0478 0.3633 0.1957 2.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6580 -60.5188 -60.3328 2.5388 -5.1693 -1.4468

Report data Creative Commons License
This HTML file Creative Commons License