GENERAL INFO

Title: 000226762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O3
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: -841.518852079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1136 -0.8590 0.3957 4.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4042 -99.3868 -110.7764 10.4549 4.2154 3.8223

JOB |

Energies

Energy Value Units
SCF Done: -841.518850814 Eh
Zero-point correction 0.235626 Eh
Thermal correction to Energy 0.251430 Eh
Thermal correction to Enthalpy 0.252374 Eh
Thermal correction to Gibbs Free Energy 0.190508 Eh
Sum of electronic and zero-point Energies -841.283224 Eh
Sum of electronic and thermal Energies -841.267421 Eh
Sum of electronic and thermal Enthalpies -841.266477 Eh
Sum of electronic and thermal Free Energies -841.328343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0434 -1.2110 0.0116 4.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1687 -101.1506 -112.1375 -11.6732 -0.0416 -0.1320

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