GENERAL INFO

Title: 000092210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -385.770953230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4704 -0.1997 -0.3775 1.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8196 -53.2794 -48.1576 4.2977 -0.2551 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -385.770953733 Eh
Zero-point correction 0.172671 Eh
Thermal correction to Energy 0.181766 Eh
Thermal correction to Enthalpy 0.182710 Eh
Thermal correction to Gibbs Free Energy 0.138386 Eh
Sum of electronic and zero-point Energies -385.598283 Eh
Sum of electronic and thermal Energies -385.589187 Eh
Sum of electronic and thermal Enthalpies -385.588243 Eh
Sum of electronic and thermal Free Energies -385.632567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4694 0.1593 0.3999 1.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5885 -53.4537 -48.0854 -4.0964 -0.0553 -0.0717

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