GENERAL INFO

Title: 000136112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69894
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: -387.930023998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6909 0.0050 0.6726 1.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6716 -52.2612 -55.4365 0.0205 1.2458 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -387.930058626 Eh
Zero-point correction 0.206873 Eh
Thermal correction to Energy 0.214773 Eh
Thermal correction to Enthalpy 0.215717 Eh
Thermal correction to Gibbs Free Energy 0.174273 Eh
Sum of electronic and zero-point Energies -387.723185 Eh
Sum of electronic and thermal Energies -387.715286 Eh
Sum of electronic and thermal Enthalpies -387.714342 Eh
Sum of electronic and thermal Free Energies -387.755786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7068 -0.0064 -0.6310 1.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7489 -52.2608 -55.3903 -0.0280 -1.1356 -0.0062

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