GENERAL INFO

Title: 000254455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O2
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: -998.266389760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0940 6.4806 -0.0008 6.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4498 -141.4013 -128.6486 -0.0677 -0.0017 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -998.266389685 Eh
Zero-point correction 0.329046 Eh
Thermal correction to Energy 0.349266 Eh
Thermal correction to Enthalpy 0.350210 Eh
Thermal correction to Gibbs Free Energy 0.276785 Eh
Sum of electronic and zero-point Energies -997.937344 Eh
Sum of electronic and thermal Energies -997.917124 Eh
Sum of electronic and thermal Enthalpies -997.916180 Eh
Sum of electronic and thermal Free Energies -997.989605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1045 6.4805 0.0012 6.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4496 -142.1361 -128.6486 -0.0594 -0.0016 -0.0125

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