GENERAL INFO

Title: 000246579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151623
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: -463.102241215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7998 0.0462 -0.0479 5.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8472 -61.3356 -59.7121 -0.1599 0.2020 0.0574

JOB |

Energies

Energy Value Units
SCF Done: -463.102234820 Eh
Zero-point correction 0.205760 Eh
Thermal correction to Energy 0.216675 Eh
Thermal correction to Enthalpy 0.217619 Eh
Thermal correction to Gibbs Free Energy 0.169786 Eh
Sum of electronic and zero-point Energies -462.896475 Eh
Sum of electronic and thermal Energies -462.885560 Eh
Sum of electronic and thermal Enthalpies -462.884615 Eh
Sum of electronic and thermal Free Energies -462.932449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7998 0.0340 -0.0651 5.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8435 -61.3371 -59.7097 -0.1437 0.1855 0.0008

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