GENERAL INFO

Title: 000086856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57305
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: -385.749958679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8654 2.4728 1.9345 3.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9644 -51.3168 -49.3239 1.1334 2.7446 -1.5990

JOB |

Energies

Energy Value Units
SCF Done: -385.749947592 Eh
Zero-point correction 0.173245 Eh
Thermal correction to Energy 0.182144 Eh
Thermal correction to Enthalpy 0.183088 Eh
Thermal correction to Gibbs Free Energy 0.138665 Eh
Sum of electronic and zero-point Energies -385.576702 Eh
Sum of electronic and thermal Energies -385.567804 Eh
Sum of electronic and thermal Enthalpies -385.566860 Eh
Sum of electronic and thermal Free Energies -385.611282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8105 2.3800 2.0700 3.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8161 -51.3427 -49.4313 0.7086 2.5900 -1.7632

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