GENERAL INFO

Title: 000081741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52772
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: -463.091490315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2167 -0.9026 -1.3589 2.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1857 -65.2522 -67.2960 2.6206 -4.9432 7.9785

JOB |

Energies

Energy Value Units
SCF Done: -463.091516633 Eh
Zero-point correction 0.202465 Eh
Thermal correction to Energy 0.214893 Eh
Thermal correction to Enthalpy 0.215837 Eh
Thermal correction to Gibbs Free Energy 0.164191 Eh
Sum of electronic and zero-point Energies -462.889051 Eh
Sum of electronic and thermal Energies -462.876623 Eh
Sum of electronic and thermal Enthalpies -462.875679 Eh
Sum of electronic and thermal Free Energies -462.927326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2076 0.0316 1.6374 2.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9576 -71.2523 -59.2898 -8.0736 -2.2843 -0.6293

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