GENERAL INFO

Title: 000061209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44982
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: -383.381960319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0791 4.3071 -0.6595 5.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0327 -51.6818 -44.3754 2.7793 -0.4333 0.0285

JOB |

Energies

Energy Value Units
SCF Done: -383.381943342 Eh
Zero-point correction 0.127203 Eh
Thermal correction to Energy 0.135069 Eh
Thermal correction to Enthalpy 0.136013 Eh
Thermal correction to Gibbs Free Energy 0.094735 Eh
Sum of electronic and zero-point Energies -383.254740 Eh
Sum of electronic and thermal Energies -383.246874 Eh
Sum of electronic and thermal Enthalpies -383.245930 Eh
Sum of electronic and thermal Free Energies -383.287208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7842 4.4931 0.7267 5.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0234 -52.3621 -44.3835 -3.2397 -0.6400 -0.1024

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