GENERAL INFO

Title: 000165106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -533.442638803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7528 4.8235 -0.0005 5.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7713 -54.3126 -64.3143 -10.9197 0.0033 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -533.442642139 Eh
Zero-point correction 0.120040 Eh
Thermal correction to Energy 0.129647 Eh
Thermal correction to Enthalpy 0.130591 Eh
Thermal correction to Gibbs Free Energy 0.084984 Eh
Sum of electronic and zero-point Energies -533.322602 Eh
Sum of electronic and thermal Energies -533.312995 Eh
Sum of electronic and thermal Enthalpies -533.312051 Eh
Sum of electronic and thermal Free Energies -533.357659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9063 4.7649 0.0005 5.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1286 -55.1552 -64.3142 11.6472 0.0033 0.0009

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