GENERAL INFO

Title: 000069065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 O 4
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: -762.069195938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 1.6388 0.0070 1.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8447 -79.2068 -94.2316 0.0015 0.4907 -0.0311

JOB |

Energies

Energy Value Units
SCF Done: -762.069182184 Eh
Zero-point correction 0.172224 Eh
Thermal correction to Energy 0.185137 Eh
Thermal correction to Enthalpy 0.186081 Eh
Thermal correction to Gibbs Free Energy 0.131096 Eh
Sum of electronic and zero-point Energies -761.896958 Eh
Sum of electronic and thermal Energies -761.884046 Eh
Sum of electronic and thermal Enthalpies -761.883101 Eh
Sum of electronic and thermal Free Energies -761.938087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -1.6388 -0.0068 1.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8170 -79.1067 -94.2592 0.0002 0.0597 -0.0325

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