GENERAL INFO

Title: 000073880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -765.389421537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6597 -2.5301 -0.0560 4.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5414 -97.8630 -94.6947 11.0379 0.2583 -0.0469

JOB |

Energies

Energy Value Units
SCF Done: -765.389416995 Eh
Zero-point correction 0.223560 Eh
Thermal correction to Energy 0.237244 Eh
Thermal correction to Enthalpy 0.238188 Eh
Thermal correction to Gibbs Free Energy 0.181385 Eh
Sum of electronic and zero-point Energies -765.165857 Eh
Sum of electronic and thermal Energies -765.152173 Eh
Sum of electronic and thermal Enthalpies -765.151229 Eh
Sum of electronic and thermal Free Energies -765.208032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6337 -2.5679 0.0117 4.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7519 -98.2260 -94.6946 10.9126 -0.0482 0.0347

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