GENERAL INFO

Title: 000138821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71777
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: -384.578621906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6899 1.1903 1.3074 1.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5755 -48.7173 -49.0280 -2.5623 -2.5880 -3.0296

JOB |

Energies

Energy Value Units
SCF Done: -384.578640392 Eh
Zero-point correction 0.147152 Eh
Thermal correction to Energy 0.157024 Eh
Thermal correction to Enthalpy 0.157968 Eh
Thermal correction to Gibbs Free Energy 0.111299 Eh
Sum of electronic and zero-point Energies -384.431488 Eh
Sum of electronic and thermal Energies -384.421616 Eh
Sum of electronic and thermal Enthalpies -384.420672 Eh
Sum of electronic and thermal Free Energies -384.467342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6845 1.2293 -1.2737 1.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5227 -49.1794 -48.6388 2.4005 -2.6397 3.0919

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