GENERAL INFO

Title: 000020524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13776
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: -386.959002020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3508 1.9684 3.0852 3.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0538 -54.3191 -51.1567 -3.7991 2.9148 -5.0945

JOB |

Energies

Energy Value Units
SCF Done: -386.959014514 Eh
Zero-point correction 0.194384 Eh
Thermal correction to Energy 0.204922 Eh
Thermal correction to Enthalpy 0.205866 Eh
Thermal correction to Gibbs Free Energy 0.158163 Eh
Sum of electronic and zero-point Energies -386.764631 Eh
Sum of electronic and thermal Energies -386.754092 Eh
Sum of electronic and thermal Enthalpies -386.753148 Eh
Sum of electronic and thermal Free Energies -386.800851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3222 1.8868 3.1390 3.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8318 -54.2250 -51.6521 -3.8650 2.7997 -5.1328

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