GENERAL INFO

Title: 000075503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 2
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: -384.575790032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3132 1.6172 -0.4929 1.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2182 -51.9038 -49.6166 -2.0546 1.3421 0.7732

JOB |

Energies

Energy Value Units
SCF Done: -384.575774850 Eh
Zero-point correction 0.147356 Eh
Thermal correction to Energy 0.157064 Eh
Thermal correction to Enthalpy 0.158008 Eh
Thermal correction to Gibbs Free Energy 0.111976 Eh
Sum of electronic and zero-point Energies -384.428419 Eh
Sum of electronic and thermal Energies -384.418711 Eh
Sum of electronic and thermal Enthalpies -384.417767 Eh
Sum of electronic and thermal Free Energies -384.463799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2776 1.5836 -0.6093 1.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3435 -51.6524 -49.7403 -2.0897 1.3687 0.8667

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