GENERAL INFO

Title: 000066169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39605
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: -386.960764125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8173 1.5061 -1.3509 2.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4721 -49.0066 -48.8915 -1.7349 -6.2419 0.1665

JOB |

Energies

Energy Value Units
SCF Done: -386.960721754 Eh
Zero-point correction 0.193222 Eh
Thermal correction to Energy 0.203886 Eh
Thermal correction to Enthalpy 0.204830 Eh
Thermal correction to Gibbs Free Energy 0.158228 Eh
Sum of electronic and zero-point Energies -386.767500 Eh
Sum of electronic and thermal Energies -386.756836 Eh
Sum of electronic and thermal Enthalpies -386.755892 Eh
Sum of electronic and thermal Free Energies -386.802494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4754 -1.8219 -1.3782 2.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9922 -50.1725 -49.2183 -2.9610 6.1417 1.2824

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