GENERAL INFO

Title: 000281321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175922
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: -463.076100842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8195 0.7529 1.8288 2.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6705 -57.5929 -58.6433 1.0872 4.4256 -2.8015

JOB |

Energies

Energy Value Units
SCF Done: -463.076090561 Eh
Zero-point correction 0.209241 Eh
Thermal correction to Energy 0.218704 Eh
Thermal correction to Enthalpy 0.219648 Eh
Thermal correction to Gibbs Free Energy 0.175099 Eh
Sum of electronic and zero-point Energies -462.866849 Eh
Sum of electronic and thermal Energies -462.857387 Eh
Sum of electronic and thermal Enthalpies -462.856442 Eh
Sum of electronic and thermal Free Energies -462.900991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8635 0.7522 -1.8087 2.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5183 -57.5669 -58.8851 -1.0762 4.6524 2.8033

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