GENERAL INFO

Title: 000029656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22261
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: -311.828362868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7034 -1.6027 -0.8074 1.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5483 -48.2576 -42.6689 4.2583 2.0836 -0.0077

JOB |

Energies

Energy Value Units
SCF Done: -311.828407568 Eh
Zero-point correction 0.189462 Eh
Thermal correction to Energy 0.198992 Eh
Thermal correction to Enthalpy 0.199936 Eh
Thermal correction to Gibbs Free Energy 0.155866 Eh
Sum of electronic and zero-point Energies -311.638945 Eh
Sum of electronic and thermal Energies -311.629416 Eh
Sum of electronic and thermal Enthalpies -311.628472 Eh
Sum of electronic and thermal Free Energies -311.672542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6002 1.4119 -1.1667 1.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9870 -48.0950 -43.4627 3.6698 -3.4127 1.4677

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