GENERAL INFO

Title: 000285947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O
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: -923.146327453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8926 -0.8493 2.5964 4.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7377 -119.8865 -131.4263 -4.1099 0.8389 -1.5992

JOB |

Energies

Energy Value Units
SCF Done: -923.146256857 Eh
Zero-point correction 0.328903 Eh
Thermal correction to Energy 0.347809 Eh
Thermal correction to Enthalpy 0.348753 Eh
Thermal correction to Gibbs Free Energy 0.281603 Eh
Sum of electronic and zero-point Energies -922.817354 Eh
Sum of electronic and thermal Energies -922.798448 Eh
Sum of electronic and thermal Enthalpies -922.797504 Eh
Sum of electronic and thermal Free Energies -922.864654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0954 -0.3812 -2.3860 4.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0185 -118.9603 -131.6482 -1.7268 -0.2933 -1.4909

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