GENERAL INFO

Title: 000089077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56022
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: -385.775723048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3379 -3.2703 1.3538 3.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5802 -52.0363 -47.0024 -6.3116 -6.3979 -1.4910

JOB |

Energies

Energy Value Units
SCF Done: -385.775722673 Eh
Zero-point correction 0.170287 Eh
Thermal correction to Energy 0.179979 Eh
Thermal correction to Enthalpy 0.180923 Eh
Thermal correction to Gibbs Free Energy 0.134525 Eh
Sum of electronic and zero-point Energies -385.605436 Eh
Sum of electronic and thermal Energies -385.595744 Eh
Sum of electronic and thermal Enthalpies -385.594800 Eh
Sum of electronic and thermal Free Energies -385.641198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3686 -3.2736 1.3147 3.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1512 -52.3248 -47.1682 -6.4960 -6.4867 -1.6083

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