GENERAL INFO

Title: 000070309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 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: -570.294172540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4653 -0.0002 0.0006 7.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2749 -75.2076 -66.7039 0.0001 -0.0020 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -570.294172537 Eh
Zero-point correction 0.104852 Eh
Thermal correction to Energy 0.113845 Eh
Thermal correction to Enthalpy 0.114789 Eh
Thermal correction to Gibbs Free Energy 0.070207 Eh
Sum of electronic and zero-point Energies -570.189320 Eh
Sum of electronic and thermal Energies -570.180328 Eh
Sum of electronic and thermal Enthalpies -570.179384 Eh
Sum of electronic and thermal Free Energies -570.223965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4653 0.0001 -0.0003 7.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9664 -75.2076 -66.7039 -0.0001 0.0021 -0.0006

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