GENERAL INFO

Title: 000273832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O2
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: -463.061359870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2609 1.7505 0.5284 1.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1770 -61.4814 -60.4774 -3.5813 0.0389 4.2981

JOB |

Energies

Energy Value Units
SCF Done: -463.061318168 Eh
Zero-point correction 0.208637 Eh
Thermal correction to Energy 0.218383 Eh
Thermal correction to Enthalpy 0.219327 Eh
Thermal correction to Gibbs Free Energy 0.174381 Eh
Sum of electronic and zero-point Energies -462.852681 Eh
Sum of electronic and thermal Energies -462.842935 Eh
Sum of electronic and thermal Enthalpies -462.841991 Eh
Sum of electronic and thermal Free Energies -462.886937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3101 1.7145 0.6127 1.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3206 -61.6315 -59.9748 -3.4936 -0.0087 4.3914

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