GENERAL INFO

Title: 000161588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101611
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: -385.776966821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4772 1.3824 3.4731 4.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8771 -52.8233 -49.6199 2.6760 -1.3014 1.7249

JOB |

Energies

Energy Value Units
SCF Done: -385.776931690 Eh
Zero-point correction 0.170440 Eh
Thermal correction to Energy 0.180806 Eh
Thermal correction to Enthalpy 0.181750 Eh
Thermal correction to Gibbs Free Energy 0.134462 Eh
Sum of electronic and zero-point Energies -385.606492 Eh
Sum of electronic and thermal Energies -385.596126 Eh
Sum of electronic and thermal Enthalpies -385.595182 Eh
Sum of electronic and thermal Free Energies -385.642470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7746 1.0329 3.4551 4.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9264 -53.8536 -50.0621 1.4260 0.1187 1.4616

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