GENERAL INFO

Title: 000007431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 O 6
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: -719.633232630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 5.0258 0.0001 5.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4618 -77.4232 -71.6785 0.0002 0.0009 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -719.633232630 Eh
Zero-point correction 0.104150 Eh
Thermal correction to Energy 0.115517 Eh
Thermal correction to Enthalpy 0.116461 Eh
Thermal correction to Gibbs Free Energy 0.065551 Eh
Sum of electronic and zero-point Energies -719.529083 Eh
Sum of electronic and thermal Energies -719.517716 Eh
Sum of electronic and thermal Enthalpies -719.516771 Eh
Sum of electronic and thermal Free Energies -719.567681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.0258 0.0001 5.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4618 -78.1712 -71.6785 0.0000 -0.0009 0.0009

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