GENERAL INFO

Title: 000034338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -308.230111076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8369 0.0003 0.0001 1.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8987 -35.9900 -44.4760 0.0013 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -308.230111076 Eh
Zero-point correction 0.122997 Eh
Thermal correction to Energy 0.130123 Eh
Thermal correction to Enthalpy 0.131067 Eh
Thermal correction to Gibbs Free Energy 0.092049 Eh
Sum of electronic and zero-point Energies -308.107114 Eh
Sum of electronic and thermal Energies -308.099988 Eh
Sum of electronic and thermal Enthalpies -308.099044 Eh
Sum of electronic and thermal Free Energies -308.138062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8369 0.0000 0.0001 1.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1511 -35.9900 -44.4760 0.0000 -0.0001 0.0002

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