GENERAL INFO

Title: 000299166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16O3
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: -1110.31752686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6963 -4.5745 0.7872 5.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5071 -167.2191 -143.3879 4.2940 -5.1810 6.4844

JOB |

Energies

Energy Value Units
SCF Done: -1110.31772086 Eh
Zero-point correction 0.323473 Eh
Thermal correction to Energy 0.342395 Eh
Thermal correction to Enthalpy 0.343339 Eh
Thermal correction to Gibbs Free Energy 0.277276 Eh
Sum of electronic and zero-point Energies -1109.994248 Eh
Sum of electronic and thermal Energies -1109.975326 Eh
Sum of electronic and thermal Enthalpies -1109.974382 Eh
Sum of electronic and thermal Free Energies -1110.040445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8164 -4.4383 1.0889 5.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1361 -165.4384 -144.3079 4.7303 -6.0889 8.1219

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