GENERAL INFO

Title: 000013198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10210
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: -309.421049679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0501 0.9256 -1.1796 1.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8850 -40.7908 -44.4171 4.2262 -3.9928 -0.0100

JOB |

Energies

Energy Value Units
SCF Done: -309.421048613 Eh
Zero-point correction 0.147044 Eh
Thermal correction to Energy 0.153918 Eh
Thermal correction to Enthalpy 0.154862 Eh
Thermal correction to Gibbs Free Energy 0.116492 Eh
Sum of electronic and zero-point Energies -309.274004 Eh
Sum of electronic and thermal Energies -309.267131 Eh
Sum of electronic and thermal Enthalpies -309.266187 Eh
Sum of electronic and thermal Free Energies -309.304557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0038 0.9561 1.1955 1.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4514 -40.9861 -44.5353 -4.1747 -3.9347 -0.1234

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