GENERAL INFO

Title: 000147604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80745
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: -383.382897859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0419 2.7476 0.0027 2.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1424 -56.4204 -46.4862 3.7027 0.0046 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -383.382901306 Eh
Zero-point correction 0.126661 Eh
Thermal correction to Energy 0.134616 Eh
Thermal correction to Enthalpy 0.135560 Eh
Thermal correction to Gibbs Free Energy 0.094743 Eh
Sum of electronic and zero-point Energies -383.256240 Eh
Sum of electronic and thermal Energies -383.248285 Eh
Sum of electronic and thermal Enthalpies -383.247341 Eh
Sum of electronic and thermal Free Energies -383.288158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4028 -2.7184 0.0005 2.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3855 -57.1614 -46.4864 -1.7035 0.0006 0.0005

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