GENERAL INFO

Title: 000299454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188068
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: -923.148521277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2246 -0.6744 0.7394 4.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3664 -111.9092 -139.8353 1.6440 4.0195 -2.7271

JOB |

Energies

Energy Value Units
SCF Done: -923.148524225 Eh
Zero-point correction 0.328825 Eh
Thermal correction to Energy 0.347942 Eh
Thermal correction to Enthalpy 0.348886 Eh
Thermal correction to Gibbs Free Energy 0.281810 Eh
Sum of electronic and zero-point Energies -922.819700 Eh
Sum of electronic and thermal Energies -922.800582 Eh
Sum of electronic and thermal Enthalpies -922.799638 Eh
Sum of electronic and thermal Free Energies -922.866714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2281 -0.6401 -0.7496 4.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5105 -111.7146 -140.2510 -2.1816 4.4659 1.6306

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