GENERAL INFO

Title: 000298848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8O3
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: -648.831395718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4721 3.3598 1.8429 6.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2992 -83.4837 -77.8716 -2.4700 -3.2726 1.3451

JOB |

Energies

Energy Value Units
SCF Done: -648.831418627 Eh
Zero-point correction 0.160395 Eh
Thermal correction to Energy 0.172089 Eh
Thermal correction to Enthalpy 0.173033 Eh
Thermal correction to Gibbs Free Energy 0.122056 Eh
Sum of electronic and zero-point Energies -648.671023 Eh
Sum of electronic and thermal Energies -648.659330 Eh
Sum of electronic and thermal Enthalpies -648.658386 Eh
Sum of electronic and thermal Free Energies -648.709363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3918 -3.9190 0.4475 6.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7540 -80.5313 -80.7268 3.4341 0.1592 4.0026

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