GENERAL INFO

Title: 000062024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 2
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: -463.078289038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7531 0.1625 1.7161 1.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0626 -58.7866 -65.3052 3.2024 -1.2095 -2.2974

JOB |

Energies

Energy Value Units
SCF Done: -463.078285054 Eh
Zero-point correction 0.203533 Eh
Thermal correction to Energy 0.216030 Eh
Thermal correction to Enthalpy 0.216975 Eh
Thermal correction to Gibbs Free Energy 0.163013 Eh
Sum of electronic and zero-point Energies -462.874752 Eh
Sum of electronic and thermal Energies -462.862255 Eh
Sum of electronic and thermal Enthalpies -462.861311 Eh
Sum of electronic and thermal Free Energies -462.915272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7652 0.1085 -1.7147 1.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7189 -59.2264 -65.3447 -2.9094 -1.5068 2.1655

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