GENERAL INFO

Title: 000012374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12806
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: -386.961830117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 2.6919 2.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9380 -48.8822 -48.0063 2.9172 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -386.961830702 Eh
Zero-point correction 0.194547 Eh
Thermal correction to Energy 0.205318 Eh
Thermal correction to Enthalpy 0.206262 Eh
Thermal correction to Gibbs Free Energy 0.157690 Eh
Sum of electronic and zero-point Energies -386.767284 Eh
Sum of electronic and thermal Energies -386.756513 Eh
Sum of electronic and thermal Enthalpies -386.755569 Eh
Sum of electronic and thermal Free Energies -386.804140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 2.6919 2.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9211 -48.8990 -48.1369 2.9971 0.0000 0.0000

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