GENERAL INFO

Title: 000210704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14O2
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: -386.967974559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7951 2.3915 -0.3246 3.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9445 -52.3336 -47.3295 3.5446 -4.2587 -2.9884

JOB |

Energies

Energy Value Units
SCF Done: -386.967996783 Eh
Zero-point correction 0.193733 Eh
Thermal correction to Energy 0.204503 Eh
Thermal correction to Enthalpy 0.205447 Eh
Thermal correction to Gibbs Free Energy 0.157325 Eh
Sum of electronic and zero-point Energies -386.774264 Eh
Sum of electronic and thermal Energies -386.763493 Eh
Sum of electronic and thermal Enthalpies -386.762549 Eh
Sum of electronic and thermal Free Energies -386.810672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7893 -2.4163 0.0924 3.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8821 -51.7581 -48.0575 -4.0566 3.9621 -3.4422

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