GENERAL INFO

Title: 000069386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42302
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: -311.823860569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1813 1.2077 0.7467 1.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6726 -45.8260 -45.7050 1.0578 1.2863 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -311.823858071 Eh
Zero-point correction 0.188882 Eh
Thermal correction to Energy 0.198690 Eh
Thermal correction to Enthalpy 0.199634 Eh
Thermal correction to Gibbs Free Energy 0.154006 Eh
Sum of electronic and zero-point Energies -311.634976 Eh
Sum of electronic and thermal Energies -311.625168 Eh
Sum of electronic and thermal Enthalpies -311.624224 Eh
Sum of electronic and thermal Free Energies -311.669852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1652 -1.2078 0.7502 1.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7111 -45.8097 -45.7130 1.0775 -1.3002 -0.0013

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