GENERAL INFO

Title: 000007353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -464.302840404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0715 -1.5091 -0.6665 1.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2871 -66.1912 -62.7422 5.1612 2.4017 -2.8982

JOB |

Energies

Energy Value Units
SCF Done: -464.302841771 Eh
Zero-point correction 0.226768 Eh
Thermal correction to Energy 0.239924 Eh
Thermal correction to Enthalpy 0.240868 Eh
Thermal correction to Gibbs Free Energy 0.185121 Eh
Sum of electronic and zero-point Energies -464.076074 Eh
Sum of electronic and thermal Energies -464.062918 Eh
Sum of electronic and thermal Enthalpies -464.061974 Eh
Sum of electronic and thermal Free Energies -464.117721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0592 1.5139 0.6753 1.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2943 -66.3525 -62.7584 -5.1449 -2.4866 -2.9376

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