GENERAL INFO

Title: 000099733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63264
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: -686.901501605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5638 1.3135 -0.1232 4.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2375 -69.5459 -90.7505 -8.6638 -3.3922 -3.9090

JOB |

Energies

Energy Value Units
SCF Done: -686.901508385 Eh
Zero-point correction 0.169046 Eh
Thermal correction to Energy 0.180067 Eh
Thermal correction to Enthalpy 0.181011 Eh
Thermal correction to Gibbs Free Energy 0.132099 Eh
Sum of electronic and zero-point Energies -686.732462 Eh
Sum of electronic and thermal Energies -686.721442 Eh
Sum of electronic and thermal Enthalpies -686.720497 Eh
Sum of electronic and thermal Free Energies -686.769409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3635 -1.8740 -0.1293 4.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3188 -72.0959 -90.8201 -10.7368 3.0359 3.9497

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