GENERAL INFO

Title: 000299474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O2
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: -959.062104497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1750 -0.1012 0.3653 3.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2303 -110.8742 -139.1900 -0.6483 2.0437 -0.1466

JOB |

Energies

Energy Value Units
SCF Done: -959.062089895 Eh
Zero-point correction 0.305902 Eh
Thermal correction to Energy 0.324470 Eh
Thermal correction to Enthalpy 0.325415 Eh
Thermal correction to Gibbs Free Energy 0.258908 Eh
Sum of electronic and zero-point Energies -958.756188 Eh
Sum of electronic and thermal Energies -958.737619 Eh
Sum of electronic and thermal Enthalpies -958.736675 Eh
Sum of electronic and thermal Free Energies -958.803182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1775 -0.1436 -0.3270 3.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0058 -110.9060 -139.1431 0.9134 2.2246 0.4296

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