GENERAL INFO

Title: 000252509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192607
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: -464.279828328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5552 0.3967 0.7537 1.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3724 -66.4561 -61.5039 -1.9094 1.2233 -0.1095

JOB |

Energies

Energy Value Units
SCF Done: -464.279848070 Eh
Zero-point correction 0.228129 Eh
Thermal correction to Energy 0.240020 Eh
Thermal correction to Enthalpy 0.240964 Eh
Thermal correction to Gibbs Free Energy 0.189956 Eh
Sum of electronic and zero-point Energies -464.051719 Eh
Sum of electronic and thermal Energies -464.039828 Eh
Sum of electronic and thermal Enthalpies -464.038884 Eh
Sum of electronic and thermal Free Energies -464.089892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5341 0.4778 0.7497 1.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1545 -66.4272 -61.4681 -1.4592 0.9603 0.8308

Report data Creative Commons License
This HTML file Creative Commons License