GENERAL INFO

Title: 000143272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75734
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: -463.035624830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0054 0.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1936 -60.3801 -64.6143 -5.1852 -0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -463.035616938 Eh
Zero-point correction 0.203174 Eh
Thermal correction to Energy 0.215396 Eh
Thermal correction to Enthalpy 0.216341 Eh
Thermal correction to Gibbs Free Energy 0.164635 Eh
Sum of electronic and zero-point Energies -462.832443 Eh
Sum of electronic and thermal Energies -462.820221 Eh
Sum of electronic and thermal Enthalpies -462.819276 Eh
Sum of electronic and thermal Free Energies -462.870982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0054 0.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1217 -60.4522 -64.6173 5.0779 -0.0004 -0.0003

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