GENERAL INFO

Title: 000006440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3641
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: -386.968428930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4466 0.1745 0.1315 0.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6142 -54.8583 -48.6686 -8.1943 0.7493 -0.1970

JOB |

Energies

Energy Value Units
SCF Done: -386.968379531 Eh
Zero-point correction 0.192598 Eh
Thermal correction to Energy 0.203347 Eh
Thermal correction to Enthalpy 0.204291 Eh
Thermal correction to Gibbs Free Energy 0.157581 Eh
Sum of electronic and zero-point Energies -386.775782 Eh
Sum of electronic and thermal Energies -386.765033 Eh
Sum of electronic and thermal Enthalpies -386.764088 Eh
Sum of electronic and thermal Free Energies -386.810798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4414 0.1863 -0.1322 0.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4620 -55.0680 -48.6116 8.0790 1.1495 0.0499

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