GENERAL INFO

Title: 000011496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -572.712050946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3535 -2.6266 -0.0489 4.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0718 -71.9619 -73.5851 0.9593 -0.1468 -0.0269

JOB |

Energies

Energy Value Units
SCF Done: -572.712051531 Eh
Zero-point correction 0.148736 Eh
Thermal correction to Energy 0.159545 Eh
Thermal correction to Enthalpy 0.160489 Eh
Thermal correction to Gibbs Free Energy 0.111358 Eh
Sum of electronic and zero-point Energies -572.563316 Eh
Sum of electronic and thermal Energies -572.552507 Eh
Sum of electronic and thermal Enthalpies -572.551563 Eh
Sum of electronic and thermal Free Energies -572.600694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3402 2.6441 0.0007 4.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6692 -71.9279 -73.5855 0.6636 0.0027 0.0013

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