GENERAL INFO

Title: 000010434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7595
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: -383.395687231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.5490 -2.6243 4.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7429 -46.8284 -45.7061 -0.0006 -0.0014 2.9379

JOB |

Energies

Energy Value Units
SCF Done: -383.395691772 Eh
Zero-point correction 0.128491 Eh
Thermal correction to Energy 0.135835 Eh
Thermal correction to Enthalpy 0.136779 Eh
Thermal correction to Gibbs Free Energy 0.096437 Eh
Sum of electronic and zero-point Energies -383.267201 Eh
Sum of electronic and thermal Energies -383.259857 Eh
Sum of electronic and thermal Enthalpies -383.258913 Eh
Sum of electronic and thermal Free Energies -383.299255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.6809 2.4358 4.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7430 -47.3013 -45.1292 -0.0001 -0.0007 -2.7124

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