GENERAL INFO

Title: 000015650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -309.449853741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2711 -1.1331 -0.2095 3.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1301 -42.0404 -41.3063 3.5868 0.1549 0.0536

JOB |

Energies

Energy Value Units
SCF Done: -309.449840195 Eh
Zero-point correction 0.146215 Eh
Thermal correction to Energy 0.153334 Eh
Thermal correction to Enthalpy 0.154279 Eh
Thermal correction to Gibbs Free Energy 0.115128 Eh
Sum of electronic and zero-point Energies -309.303626 Eh
Sum of electronic and thermal Energies -309.296506 Eh
Sum of electronic and thermal Enthalpies -309.295562 Eh
Sum of electronic and thermal Free Energies -309.334712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2399 1.2141 0.2403 3.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4300 -42.2445 -41.3068 -3.9742 -0.2659 0.0197

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