GENERAL INFO

Title: 000142507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76331
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: -309.403026649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4069 0.9188 1.3334 1.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0948 -41.6294 -44.0401 2.3842 1.9301 -0.8622

JOB |

Energies

Energy Value Units
SCF Done: -309.403026482 Eh
Zero-point correction 0.145549 Eh
Thermal correction to Energy 0.152857 Eh
Thermal correction to Enthalpy 0.153801 Eh
Thermal correction to Gibbs Free Energy 0.113739 Eh
Sum of electronic and zero-point Energies -309.257477 Eh
Sum of electronic and thermal Energies -309.250169 Eh
Sum of electronic and thermal Enthalpies -309.249225 Eh
Sum of electronic and thermal Free Energies -309.289287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4218 0.9416 1.3127 1.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1439 -41.6578 -44.1244 2.3318 1.7006 -0.9731

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