GENERAL INFO

Title: 000107196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85426
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: -386.969196625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9136 1.9614 1.4344 3.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0116 -53.7840 -50.6527 6.7741 0.8882 0.5252

JOB |

Energies

Energy Value Units
SCF Done: -386.969194222 Eh
Zero-point correction 0.193102 Eh
Thermal correction to Energy 0.203742 Eh
Thermal correction to Enthalpy 0.204686 Eh
Thermal correction to Gibbs Free Energy 0.157203 Eh
Sum of electronic and zero-point Energies -386.776092 Eh
Sum of electronic and thermal Energies -386.765452 Eh
Sum of electronic and thermal Enthalpies -386.764508 Eh
Sum of electronic and thermal Free Energies -386.811991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7589 2.2584 1.1710 3.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9800 -54.7894 -50.7448 6.5563 0.2386 1.0320

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