GENERAL INFO

Title: 000030873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20539
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: -385.729624172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9204 1.1863 2.2119 2.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7901 -49.5593 -49.2065 -0.8561 2.7172 1.0351

JOB |

Energies

Energy Value Units
SCF Done: -385.729626378 Eh
Zero-point correction 0.169059 Eh
Thermal correction to Energy 0.179662 Eh
Thermal correction to Enthalpy 0.180606 Eh
Thermal correction to Gibbs Free Energy 0.133067 Eh
Sum of electronic and zero-point Energies -385.560568 Eh
Sum of electronic and thermal Energies -385.549964 Eh
Sum of electronic and thermal Enthalpies -385.549020 Eh
Sum of electronic and thermal Free Energies -385.596560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8380 1.3571 2.1455 2.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7177 -49.4323 -49.3862 -0.8422 2.6411 0.9592

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