GENERAL INFO

Title: 000010993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -310.605571661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3617 -0.3187 -1.1440 1.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8606 -44.7356 -43.0341 1.1405 -3.2693 -1.4994

JOB |

Energies

Energy Value Units
SCF Done: -310.605574654 Eh
Zero-point correction 0.166059 Eh
Thermal correction to Energy 0.175394 Eh
Thermal correction to Enthalpy 0.176338 Eh
Thermal correction to Gibbs Free Energy 0.131072 Eh
Sum of electronic and zero-point Energies -310.439516 Eh
Sum of electronic and thermal Energies -310.430180 Eh
Sum of electronic and thermal Enthalpies -310.429236 Eh
Sum of electronic and thermal Free Energies -310.474503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3858 -0.3053 1.1188 1.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9720 -44.6886 -43.1241 -1.2529 -3.0624 1.4644

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