GENERAL INFO

Title: 000078351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53168
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: -384.570383818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5006 -1.6593 -0.0011 1.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1792 -51.9999 -47.2601 3.7627 0.0026 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -384.570383273 Eh
Zero-point correction 0.149559 Eh
Thermal correction to Energy 0.158511 Eh
Thermal correction to Enthalpy 0.159455 Eh
Thermal correction to Gibbs Free Energy 0.115111 Eh
Sum of electronic and zero-point Energies -384.420825 Eh
Sum of electronic and thermal Energies -384.411872 Eh
Sum of electronic and thermal Enthalpies -384.410928 Eh
Sum of electronic and thermal Free Energies -384.455272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5057 -1.6578 -0.0001 1.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2796 -52.0430 -47.2601 3.9386 0.0001 -0.0001

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