GENERAL INFO

Title: 000238967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4O4
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: -645.466053856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4253 1.3118 -0.0061 7.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7356 -84.0083 -71.9456 2.8166 0.0098 -0.0329

JOB |

Energies

Energy Value Units
SCF Done: -645.466060562 Eh
Zero-point correction 0.108842 Eh
Thermal correction to Energy 0.118670 Eh
Thermal correction to Enthalpy 0.119614 Eh
Thermal correction to Gibbs Free Energy 0.072709 Eh
Sum of electronic and zero-point Energies -645.357218 Eh
Sum of electronic and thermal Energies -645.347390 Eh
Sum of electronic and thermal Enthalpies -645.346446 Eh
Sum of electronic and thermal Free Energies -645.393352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4159 -1.3643 0.0043 7.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3265 -83.9487 -71.9456 -2.9824 0.0063 -0.0037

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