GENERAL INFO

Title: 000097045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62049
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: -572.721992268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4416 1.4426 -0.7467 2.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5467 -74.6827 -68.3865 3.3013 -0.5735 4.5132

JOB |

Energies

Energy Value Units
SCF Done: -572.721964231 Eh
Zero-point correction 0.149566 Eh
Thermal correction to Energy 0.160173 Eh
Thermal correction to Enthalpy 0.161117 Eh
Thermal correction to Gibbs Free Energy 0.111140 Eh
Sum of electronic and zero-point Energies -572.572398 Eh
Sum of electronic and thermal Energies -572.561791 Eh
Sum of electronic and thermal Enthalpies -572.560847 Eh
Sum of electronic and thermal Free Energies -572.610824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2510 -1.7726 0.1011 2.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8927 -78.0774 -66.1379 1.0285 -0.0934 0.1361

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