GENERAL INFO

Title: 000122966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91681
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: -463.081714050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8502 0.6254 -1.7361 2.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4450 -62.4588 -64.5189 0.8986 -8.4854 1.0831

JOB |

Energies

Energy Value Units
SCF Done: -463.081712367 Eh
Zero-point correction 0.203037 Eh
Thermal correction to Energy 0.215786 Eh
Thermal correction to Enthalpy 0.216730 Eh
Thermal correction to Gibbs Free Energy 0.161902 Eh
Sum of electronic and zero-point Energies -462.878675 Eh
Sum of electronic and thermal Energies -462.865926 Eh
Sum of electronic and thermal Enthalpies -462.864982 Eh
Sum of electronic and thermal Free Energies -462.919810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8921 -1.8016 0.2945 2.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9360 -64.2263 -62.0866 8.6863 0.8707 0.7570

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