GENERAL INFO

Title: 000143034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75926
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: -310.603214206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0223 -0.8812 1.5736 1.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7394 -43.5550 -46.2824 2.0233 -1.6095 -0.6000

JOB |

Energies

Energy Value Units
SCF Done: -310.603244954 Eh
Zero-point correction 0.166076 Eh
Thermal correction to Energy 0.175386 Eh
Thermal correction to Enthalpy 0.176331 Eh
Thermal correction to Gibbs Free Energy 0.132348 Eh
Sum of electronic and zero-point Energies -310.437169 Eh
Sum of electronic and thermal Energies -310.427859 Eh
Sum of electronic and thermal Enthalpies -310.426914 Eh
Sum of electronic and thermal Free Energies -310.470897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4986 0.8645 1.5023 1.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0433 -44.2721 -46.2624 -0.8046 1.9801 -0.6364

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