GENERAL INFO

Title: 000284120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180184
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: -387.938054788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6364 -1.9391 0.9779 2.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9743 -60.7140 -56.2741 3.4990 -2.6725 1.8642

JOB |

Energies

Energy Value Units
SCF Done: -387.938055873 Eh
Zero-point correction 0.204777 Eh
Thermal correction to Energy 0.213292 Eh
Thermal correction to Enthalpy 0.214237 Eh
Thermal correction to Gibbs Free Energy 0.172326 Eh
Sum of electronic and zero-point Energies -387.733279 Eh
Sum of electronic and thermal Energies -387.724763 Eh
Sum of electronic and thermal Enthalpies -387.723819 Eh
Sum of electronic and thermal Free Energies -387.765730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6605 -2.0046 0.8172 2.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1493 -60.8068 -55.7542 3.7150 -2.4202 1.2477

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