GENERAL INFO

Title: 000085857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 4
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: -725.175395822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2644 -0.7831 -0.0469 3.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5183 -88.9014 -89.1625 -14.2550 -0.7397 0.0183

JOB |

Energies

Energy Value Units
SCF Done: -725.175370562 Eh
Zero-point correction 0.185209 Eh
Thermal correction to Energy 0.199688 Eh
Thermal correction to Enthalpy 0.200632 Eh
Thermal correction to Gibbs Free Energy 0.141421 Eh
Sum of electronic and zero-point Energies -724.990162 Eh
Sum of electronic and thermal Energies -724.975683 Eh
Sum of electronic and thermal Enthalpies -724.974739 Eh
Sum of electronic and thermal Free Energies -725.033949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2359 0.8945 0.0040 3.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6510 -87.7423 -89.1631 14.9960 0.0489 0.0343

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