GENERAL INFO

Title: 000012304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 1
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: -311.826834834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0448 -1.1205 -0.9670 1.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4934 -46.3686 -45.7048 0.5680 0.6704 -0.5373

JOB |

Energies

Energy Value Units
SCF Done: -311.826841003 Eh
Zero-point correction 0.188880 Eh
Thermal correction to Energy 0.198698 Eh
Thermal correction to Enthalpy 0.199642 Eh
Thermal correction to Gibbs Free Energy 0.153894 Eh
Sum of electronic and zero-point Energies -311.637961 Eh
Sum of electronic and thermal Energies -311.628143 Eh
Sum of electronic and thermal Enthalpies -311.627199 Eh
Sum of electronic and thermal Free Energies -311.672947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0660 1.1494 0.9313 1.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4822 -46.5687 -45.6066 -0.4738 -0.7051 -0.5565

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