GENERAL INFO

Title: 000145591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79240
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: -533.379893715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1666 0.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2216 -61.7884 -67.0216 14.6871 0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -533.379897914 Eh
Zero-point correction 0.119624 Eh
Thermal correction to Energy 0.128613 Eh
Thermal correction to Enthalpy 0.129557 Eh
Thermal correction to Gibbs Free Energy 0.085560 Eh
Sum of electronic and zero-point Energies -533.260274 Eh
Sum of electronic and thermal Energies -533.251285 Eh
Sum of electronic and thermal Enthalpies -533.250341 Eh
Sum of electronic and thermal Free Energies -533.294338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1666 0.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8768 -61.1331 -67.0184 14.6404 0.0001 -0.0005

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