GENERAL INFO

Title: 000252561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159125
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: -463.112512611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7773 -2.3255 -2.9045 5.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6828 -59.9406 -61.8221 -4.4937 -6.3222 -2.1375

JOB |

Energies

Energy Value Units
SCF Done: -463.112526789 Eh
Zero-point correction 0.206441 Eh
Thermal correction to Energy 0.217342 Eh
Thermal correction to Enthalpy 0.218286 Eh
Thermal correction to Gibbs Free Energy 0.170277 Eh
Sum of electronic and zero-point Energies -462.906086 Eh
Sum of electronic and thermal Energies -462.895185 Eh
Sum of electronic and thermal Enthalpies -462.894241 Eh
Sum of electronic and thermal Free Energies -462.942250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7988 -2.1805 2.9877 5.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5612 -59.6903 -61.9714 4.3712 -6.8101 1.9885

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