GENERAL INFO

Title: 000099477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -571.518129562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3677 -4.2754 -0.0044 6.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3570 -56.6009 -71.2574 3.0108 0.0169 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -571.518144306 Eh
Zero-point correction 0.127522 Eh
Thermal correction to Energy 0.136728 Eh
Thermal correction to Enthalpy 0.137672 Eh
Thermal correction to Gibbs Free Energy 0.093198 Eh
Sum of electronic and zero-point Energies -571.390622 Eh
Sum of electronic and thermal Energies -571.381417 Eh
Sum of electronic and thermal Enthalpies -571.380472 Eh
Sum of electronic and thermal Free Energies -571.424946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4553 4.1841 -0.0044 6.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7119 -56.5712 -71.2576 2.6333 -0.0169 0.0055

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