GENERAL INFO

Title: 000242754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145797
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: -463.083713321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0648 1.9027 0.8460 2.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1197 -64.0632 -62.5184 -1.0220 0.5114 -1.0151

JOB |

Energies

Energy Value Units
SCF Done: -463.083716491 Eh
Zero-point correction 0.201883 Eh
Thermal correction to Energy 0.213315 Eh
Thermal correction to Enthalpy 0.214259 Eh
Thermal correction to Gibbs Free Energy 0.163400 Eh
Sum of electronic and zero-point Energies -462.881834 Eh
Sum of electronic and thermal Energies -462.870402 Eh
Sum of electronic and thermal Enthalpies -462.869457 Eh
Sum of electronic and thermal Free Energies -462.920316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0116 2.0836 -0.0050 2.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0866 -64.2079 -62.0970 1.1343 0.0398 -0.0659

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