GENERAL INFO

Title: 000070109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -385.765648592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8838 -0.0001 1.8507 2.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5468 -53.0366 -49.4819 0.0000 2.0253 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -385.765644954 Eh
Zero-point correction 0.173757 Eh
Thermal correction to Energy 0.182070 Eh
Thermal correction to Enthalpy 0.183015 Eh
Thermal correction to Gibbs Free Energy 0.141793 Eh
Sum of electronic and zero-point Energies -385.591888 Eh
Sum of electronic and thermal Energies -385.583575 Eh
Sum of electronic and thermal Enthalpies -385.582630 Eh
Sum of electronic and thermal Free Energies -385.623852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8650 0.0000 -1.8696 2.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6276 -53.0366 -49.5441 0.0000 2.0870 0.0000

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