GENERAL INFO

Title: 000086682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 1
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: -387.920536226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4473 1.4170 0.8988 2.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5637 -52.6820 -56.9790 5.0083 3.1726 1.1444

JOB |

Energies

Energy Value Units
SCF Done: -387.920530506 Eh
Zero-point correction 0.203227 Eh
Thermal correction to Energy 0.212785 Eh
Thermal correction to Enthalpy 0.213729 Eh
Thermal correction to Gibbs Free Energy 0.168519 Eh
Sum of electronic and zero-point Energies -387.717304 Eh
Sum of electronic and thermal Energies -387.707745 Eh
Sum of electronic and thermal Enthalpies -387.706801 Eh
Sum of electronic and thermal Free Energies -387.752011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4353 -1.4315 0.8952 2.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1569 -52.7562 -57.0954 4.9668 -3.1121 -0.9840

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