GENERAL INFO

Title: 000007354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4492
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: -463.084575919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0624 -1.9372 0.0044 2.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9368 -65.6066 -61.6387 5.6223 0.0063 0.0114

JOB |

Energies

Energy Value Units
SCF Done: -463.084575374 Eh
Zero-point correction 0.203976 Eh
Thermal correction to Energy 0.216359 Eh
Thermal correction to Enthalpy 0.217303 Eh
Thermal correction to Gibbs Free Energy 0.164198 Eh
Sum of electronic and zero-point Energies -462.880599 Eh
Sum of electronic and thermal Energies -462.868216 Eh
Sum of electronic and thermal Enthalpies -462.867272 Eh
Sum of electronic and thermal Free Energies -462.920377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0477 1.9452 0.0003 2.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1106 -65.8560 -61.6387 5.8096 -0.0048 0.0001

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