GENERAL INFO

Title: 000102776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81782
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: -309.418996687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4799 0.9262 0.5454 1.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5479 -38.8319 -44.2226 -0.5715 -0.3082 0.8039

JOB |

Energies

Energy Value Units
SCF Done: -309.418996989 Eh
Zero-point correction 0.147235 Eh
Thermal correction to Energy 0.154061 Eh
Thermal correction to Enthalpy 0.155005 Eh
Thermal correction to Gibbs Free Energy 0.116777 Eh
Sum of electronic and zero-point Energies -309.271762 Eh
Sum of electronic and thermal Energies -309.264936 Eh
Sum of electronic and thermal Enthalpies -309.263992 Eh
Sum of electronic and thermal Free Energies -309.302220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4500 -0.9704 0.5485 1.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6492 -38.9240 -44.2598 -0.8810 0.3722 -0.6602

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