GENERAL INFO

Title: 000119073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 O 3
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: -686.879652206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6256 3.9240 -0.0013 6.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8513 -77.1407 -88.4850 -8.2127 0.0079 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -686.879652762 Eh
Zero-point correction 0.167282 Eh
Thermal correction to Energy 0.178960 Eh
Thermal correction to Enthalpy 0.179904 Eh
Thermal correction to Gibbs Free Energy 0.129382 Eh
Sum of electronic and zero-point Energies -686.712371 Eh
Sum of electronic and thermal Energies -686.700693 Eh
Sum of electronic and thermal Enthalpies -686.699749 Eh
Sum of electronic and thermal Free Energies -686.750271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6311 -3.9175 -0.0013 6.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7632 -76.6758 -88.4850 -7.8836 -0.0074 -0.0045

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