GENERAL INFO

Title: 000185711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -383.369042645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2834 1.4477 0.5202 1.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9692 -51.0247 -47.9974 1.6650 1.0668 0.1428

JOB |

Energies

Energy Value Units
SCF Done: -383.369043230 Eh
Zero-point correction 0.125045 Eh
Thermal correction to Energy 0.133952 Eh
Thermal correction to Enthalpy 0.134896 Eh
Thermal correction to Gibbs Free Energy 0.089904 Eh
Sum of electronic and zero-point Energies -383.243998 Eh
Sum of electronic and thermal Energies -383.235091 Eh
Sum of electronic and thermal Enthalpies -383.234147 Eh
Sum of electronic and thermal Free Energies -383.279139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2644 -1.5100 0.3106 1.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0879 -49.9955 -48.9726 -1.9716 -0.1874 1.4968

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