GENERAL INFO

Title: 000015235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12605
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: -463.086582513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5816 1.7873 3.5591 4.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8222 -61.0691 -61.1463 4.0562 -0.9826 -3.0053

JOB |

Energies

Energy Value Units
SCF Done: -463.086527778 Eh
Zero-point correction 0.202173 Eh
Thermal correction to Energy 0.214798 Eh
Thermal correction to Enthalpy 0.215742 Eh
Thermal correction to Gibbs Free Energy 0.163529 Eh
Sum of electronic and zero-point Energies -462.884355 Eh
Sum of electronic and thermal Energies -462.871730 Eh
Sum of electronic and thermal Enthalpies -462.870786 Eh
Sum of electronic and thermal Free Energies -462.922999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3932 -2.4082 -3.5221 4.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3616 -59.5128 -62.8514 2.7605 -3.1280 -2.4385

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