GENERAL INFO

Title: 000288233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O
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: -387.914492106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7123 2.1559 0.2043 2.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8091 -62.1151 -53.4279 -0.3278 -1.1182 -2.3240

JOB |

Energies

Energy Value Units
SCF Done: -387.914488400 Eh
Zero-point correction 0.203657 Eh
Thermal correction to Energy 0.212569 Eh
Thermal correction to Enthalpy 0.213513 Eh
Thermal correction to Gibbs Free Energy 0.170705 Eh
Sum of electronic and zero-point Energies -387.710831 Eh
Sum of electronic and thermal Energies -387.701920 Eh
Sum of electronic and thermal Enthalpies -387.700975 Eh
Sum of electronic and thermal Free Energies -387.743784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7227 -2.1423 0.2915 2.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8622 -61.6303 -53.6489 -0.3363 1.1728 2.7183

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