GENERAL INFO

Title: 000076622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48641
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: -572.687065227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3930 -2.0833 -0.0014 3.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2619 -67.0582 -69.9645 5.6709 -0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -572.687064322 Eh
Zero-point correction 0.148987 Eh
Thermal correction to Energy 0.158600 Eh
Thermal correction to Enthalpy 0.159544 Eh
Thermal correction to Gibbs Free Energy 0.113554 Eh
Sum of electronic and zero-point Energies -572.538077 Eh
Sum of electronic and thermal Energies -572.528464 Eh
Sum of electronic and thermal Enthalpies -572.527520 Eh
Sum of electronic and thermal Free Energies -572.573511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3834 -2.0988 0.0014 3.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2313 -67.3093 -69.9644 -5.8569 -0.0006 0.0001

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