GENERAL INFO

Title: 000246709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16O4
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: -1185.40683311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 7.0863 -0.0108 7.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5652 -170.2438 -145.2360 -0.0060 -0.0048 6.9024

JOB |

Energies

Energy Value Units
SCF Done: -1185.40672123 Eh
Zero-point correction 0.325748 Eh
Thermal correction to Energy 0.345249 Eh
Thermal correction to Enthalpy 0.346193 Eh
Thermal correction to Gibbs Free Energy 0.276831 Eh
Sum of electronic and zero-point Energies -1185.080973 Eh
Sum of electronic and thermal Energies -1185.061473 Eh
Sum of electronic and thermal Enthalpies -1185.060528 Eh
Sum of electronic and thermal Free Energies -1185.129890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 6.8617 -1.7719 7.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5683 -171.3627 -143.6143 0.0072 -0.0062 0.2791

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