GENERAL INFO

Title: 000079122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51622
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: -309.380413081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6262 0.4177 -0.9496 1.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8702 -38.9662 -40.1463 1.2185 1.2487 -1.6270

JOB |

Energies

Energy Value Units
SCF Done: -309.380412269 Eh
Zero-point correction 0.142420 Eh
Thermal correction to Energy 0.151133 Eh
Thermal correction to Enthalpy 0.152077 Eh
Thermal correction to Gibbs Free Energy 0.108646 Eh
Sum of electronic and zero-point Energies -309.237992 Eh
Sum of electronic and thermal Energies -309.229280 Eh
Sum of electronic and thermal Enthalpies -309.228335 Eh
Sum of electronic and thermal Free Energies -309.271766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5737 -0.5675 0.9604 1.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8856 -38.9005 -40.1766 -0.0194 -1.4501 -1.4598

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