GENERAL INFO

Title: 000101384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82729
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: -384.586588651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9137 -1.2805 -0.0173 1.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1354 -50.9886 -49.2557 5.0677 0.0826 -0.0710

JOB |

Energies

Energy Value Units
SCF Done: -384.586590863 Eh
Zero-point correction 0.148165 Eh
Thermal correction to Energy 0.157691 Eh
Thermal correction to Enthalpy 0.158635 Eh
Thermal correction to Gibbs Free Energy 0.112317 Eh
Sum of electronic and zero-point Energies -384.438426 Eh
Sum of electronic and thermal Energies -384.428900 Eh
Sum of electronic and thermal Enthalpies -384.427955 Eh
Sum of electronic and thermal Free Energies -384.474274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9074 -1.2850 0.0081 1.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1129 -51.1171 -49.2547 -5.0809 0.0376 0.0592

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