GENERAL INFO

Title: 000265811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166317
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: -463.032468085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 0.2896 2.1866 2.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4288 -65.7167 -59.0662 2.6590 -0.3258 0.8635

JOB |

Energies

Energy Value Units
SCF Done: -463.032424182 Eh
Zero-point correction 0.205236 Eh
Thermal correction to Energy 0.215699 Eh
Thermal correction to Enthalpy 0.216643 Eh
Thermal correction to Gibbs Free Energy 0.170115 Eh
Sum of electronic and zero-point Energies -462.827188 Eh
Sum of electronic and thermal Energies -462.816725 Eh
Sum of electronic and thermal Enthalpies -462.815781 Eh
Sum of electronic and thermal Free Energies -462.862310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0097 0.0044 -2.2057 2.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0852 -66.1716 -58.8437 -2.2040 -0.0083 -0.0140

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