GENERAL INFO

Title: 000242999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148054
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: -462.987837058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -1.3945 -0.0013 1.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1592 -56.4325 -61.8704 -0.0041 7.2474 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -462.987834289 Eh
Zero-point correction 0.202907 Eh
Thermal correction to Energy 0.215860 Eh
Thermal correction to Enthalpy 0.216804 Eh
Thermal correction to Gibbs Free Energy 0.160985 Eh
Sum of electronic and zero-point Energies -462.784927 Eh
Sum of electronic and thermal Energies -462.771975 Eh
Sum of electronic and thermal Enthalpies -462.771030 Eh
Sum of electronic and thermal Free Energies -462.826849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.3944 -0.0002 1.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2358 -56.0841 -59.7937 0.0004 -6.1014 0.0001

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