GENERAL INFO

Title: 000069129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 5
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: -645.705029592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7165 2.1901 -0.0981 3.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0065 -50.5152 -70.9712 -2.0633 0.2350 -0.1858

JOB |

Energies

Energy Value Units
SCF Done: -645.705036147 Eh
Zero-point correction 0.122807 Eh
Thermal correction to Energy 0.133853 Eh
Thermal correction to Enthalpy 0.134797 Eh
Thermal correction to Gibbs Free Energy 0.086150 Eh
Sum of electronic and zero-point Energies -645.582229 Eh
Sum of electronic and thermal Energies -645.571183 Eh
Sum of electronic and thermal Enthalpies -645.570239 Eh
Sum of electronic and thermal Free Energies -645.618886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7498 -2.1504 0.0080 3.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0222 -50.5440 -70.9648 -1.7382 -0.0149 -0.0300

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