GENERAL INFO

Title: 000015036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 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: -310.591207076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1509 -1.5909 0.2660 2.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0484 -44.1896 -42.5520 -6.1662 0.5998 0.8383

JOB |

Energies

Energy Value Units
SCF Done: -310.591205324 Eh
Zero-point correction 0.167279 Eh
Thermal correction to Energy 0.175889 Eh
Thermal correction to Enthalpy 0.176834 Eh
Thermal correction to Gibbs Free Energy 0.133562 Eh
Sum of electronic and zero-point Energies -310.423926 Eh
Sum of electronic and thermal Energies -310.415316 Eh
Sum of electronic and thermal Enthalpies -310.414372 Eh
Sum of electronic and thermal Free Energies -310.457643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1480 1.5968 0.2542 2.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4123 -44.2731 -42.5420 -6.3526 -0.6221 -0.8767

JOB |

Energies

Energy Value Units
SCF Done: -310.591205324 Eh
Zero-point correction 0.167279 Eh
Thermal correction to Energy 0.175889 Eh
Thermal correction to Enthalpy 0.176834 Eh
Thermal correction to Gibbs Free Energy 0.133562 Eh
Sum of electronic and zero-point Energies -310.423926 Eh
Sum of electronic and thermal Energies -310.415316 Eh
Sum of electronic and thermal Enthalpies -310.414372 Eh
Sum of electronic and thermal Free Energies -310.457643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1480 1.5968 0.2542 2.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4123 -44.2731 -42.5420 -6.3526 -0.6221 -0.8767

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