GENERAL INFO

Title: 000138672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71907
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: -308.225684747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9550 -1.5652 -0.0040 4.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0754 -38.6200 -41.6924 -3.2707 0.4744 -0.1391

JOB |

Energies

Energy Value Units
SCF Done: -308.225688353 Eh
Zero-point correction 0.123710 Eh
Thermal correction to Energy 0.130334 Eh
Thermal correction to Enthalpy 0.131278 Eh
Thermal correction to Gibbs Free Energy 0.092994 Eh
Sum of electronic and zero-point Energies -308.101978 Eh
Sum of electronic and thermal Energies -308.095355 Eh
Sum of electronic and thermal Enthalpies -308.094410 Eh
Sum of electronic and thermal Free Energies -308.132694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9272 1.6333 0.0460 4.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2697 -38.6485 -41.6881 3.4294 -0.3873 -0.1311

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