GENERAL INFO

Title: 000276713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174554
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: -998.270198826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5053 -1.0299 -3.9929 4.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4786 -128.2179 -141.5694 -5.1597 -3.7995 -5.8291

JOB |

Energies

Energy Value Units
SCF Done: -998.270186279 Eh
Zero-point correction 0.333648 Eh
Thermal correction to Energy 0.353002 Eh
Thermal correction to Enthalpy 0.353946 Eh
Thermal correction to Gibbs Free Energy 0.283400 Eh
Sum of electronic and zero-point Energies -997.936539 Eh
Sum of electronic and thermal Energies -997.917184 Eh
Sum of electronic and thermal Enthalpies -997.916240 Eh
Sum of electronic and thermal Free Energies -997.986786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9517 2.1555 -3.7044 4.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9345 -134.6267 -139.5121 -4.6159 0.3826 7.5751

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