GENERAL INFO

Title: 000075898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -533.464679135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5340 -3.3630 0.0002 4.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3678 -51.2234 -64.0211 0.5650 0.0017 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -533.464682893 Eh
Zero-point correction 0.121701 Eh
Thermal correction to Energy 0.130303 Eh
Thermal correction to Enthalpy 0.131247 Eh
Thermal correction to Gibbs Free Energy 0.088224 Eh
Sum of electronic and zero-point Energies -533.342982 Eh
Sum of electronic and thermal Energies -533.334380 Eh
Sum of electronic and thermal Enthalpies -533.333436 Eh
Sum of electronic and thermal Free Energies -533.376459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5658 -3.3293 0.0002 4.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4323 -51.4434 -64.0212 0.6943 0.0017 -0.0001

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