GENERAL INFO

Title: 000011970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -534.667852361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0396 -0.8973 0.6757 1.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6272 -53.5110 -69.6935 2.5565 1.8605 4.9550

JOB |

Energies

Energy Value Units
SCF Done: -534.667864580 Eh
Zero-point correction 0.143315 Eh
Thermal correction to Energy 0.153375 Eh
Thermal correction to Enthalpy 0.154319 Eh
Thermal correction to Gibbs Free Energy 0.106572 Eh
Sum of electronic and zero-point Energies -534.524550 Eh
Sum of electronic and thermal Energies -534.514490 Eh
Sum of electronic and thermal Enthalpies -534.513546 Eh
Sum of electronic and thermal Free Energies -534.561293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9569 0.8599 -0.8288 1.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8626 -51.9485 -70.8943 -2.7635 -0.8741 2.1892

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