GENERAL INFO

Title: 000272273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4O3
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: -456.123970130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9324 3.3868 -0.4565 6.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2511 -54.7946 -51.4253 4.1640 -0.2608 0.5361

JOB |

Energies

Energy Value Units
SCF Done: -456.123959894 Eh
Zero-point correction 0.085449 Eh
Thermal correction to Energy 0.093257 Eh
Thermal correction to Enthalpy 0.094202 Eh
Thermal correction to Gibbs Free Energy 0.052679 Eh
Sum of electronic and zero-point Energies -456.038511 Eh
Sum of electronic and thermal Energies -456.030703 Eh
Sum of electronic and thermal Enthalpies -456.029758 Eh
Sum of electronic and thermal Free Energies -456.071281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0601 -3.2253 0.0014 6.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9378 -55.1733 -51.3416 4.1428 0.0029 0.0051

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