GENERAL INFO

Title: 000019920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15207
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: -385.719345816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6674 3.1800 0.1605 3.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4727 -52.1696 -48.8840 5.6447 -3.6483 1.3099

JOB |

Energies

Energy Value Units
SCF Done: -385.719339801 Eh
Zero-point correction 0.170271 Eh
Thermal correction to Energy 0.180051 Eh
Thermal correction to Enthalpy 0.180995 Eh
Thermal correction to Gibbs Free Energy 0.134715 Eh
Sum of electronic and zero-point Energies -385.549069 Eh
Sum of electronic and thermal Energies -385.539289 Eh
Sum of electronic and thermal Enthalpies -385.538345 Eh
Sum of electronic and thermal Free Energies -385.584624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8328 3.1449 -0.0095 3.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2263 -51.6597 -49.0281 -6.1928 -4.0040 -1.3853

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