GENERAL INFO

Title: 000061099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -386.967101410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4883 -1.0726 -1.6225 3.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1791 -47.9551 -50.2731 -4.6661 -1.0825 0.3269

JOB |

Energies

Energy Value Units
SCF Done: -386.967106686 Eh
Zero-point correction 0.193747 Eh
Thermal correction to Energy 0.204314 Eh
Thermal correction to Enthalpy 0.205258 Eh
Thermal correction to Gibbs Free Energy 0.158655 Eh
Sum of electronic and zero-point Energies -386.773360 Eh
Sum of electronic and thermal Energies -386.762793 Eh
Sum of electronic and thermal Enthalpies -386.761849 Eh
Sum of electronic and thermal Free Energies -386.808452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5106 -0.9233 -1.6658 3.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3964 -47.8437 -50.2711 -4.4979 -1.3232 0.4173

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