GENERAL INFO

Title: 000128912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67456
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: -686.880231086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7457 -3.5556 0.0007 5.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2987 -74.1759 -88.4658 14.2544 -0.0027 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -686.880223585 Eh
Zero-point correction 0.167230 Eh
Thermal correction to Energy 0.178119 Eh
Thermal correction to Enthalpy 0.179063 Eh
Thermal correction to Gibbs Free Energy 0.130495 Eh
Sum of electronic and zero-point Energies -686.712994 Eh
Sum of electronic and thermal Energies -686.702105 Eh
Sum of electronic and thermal Enthalpies -686.701160 Eh
Sum of electronic and thermal Free Energies -686.749729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9333 3.3469 0.0007 5.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0026 -72.7991 -88.4662 13.2361 0.0028 -0.0008

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