GENERAL INFO

Title: 000134971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -495.413235061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3625 0.2058 0.1028 3.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0070 -48.9481 -60.3769 9.9848 0.2730 0.1342

JOB |

Energies

Energy Value Units
SCF Done: -495.413256528 Eh
Zero-point correction 0.115712 Eh
Thermal correction to Energy 0.124238 Eh
Thermal correction to Enthalpy 0.125182 Eh
Thermal correction to Gibbs Free Energy 0.081687 Eh
Sum of electronic and zero-point Energies -495.297544 Eh
Sum of electronic and thermal Energies -495.289019 Eh
Sum of electronic and thermal Enthalpies -495.288075 Eh
Sum of electronic and thermal Free Energies -495.331570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3426 -0.4320 0.0023 3.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2268 -50.2606 -60.3691 -9.9193 -0.0167 -0.0159

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