GENERAL INFO

Title: 000264980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O
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: -885.056907680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5817 -0.6398 -1.1893 2.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5812 -121.3884 -121.3234 -1.5903 2.6252 -0.1212

JOB |

Energies

Energy Value Units
SCF Done: -885.056975708 Eh
Zero-point correction 0.322436 Eh
Thermal correction to Energy 0.340759 Eh
Thermal correction to Enthalpy 0.341703 Eh
Thermal correction to Gibbs Free Energy 0.274286 Eh
Sum of electronic and zero-point Energies -884.734540 Eh
Sum of electronic and thermal Energies -884.716216 Eh
Sum of electronic and thermal Enthalpies -884.715272 Eh
Sum of electronic and thermal Free Energies -884.782689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6752 -0.5135 -1.1209 2.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8468 -121.5337 -121.0398 -1.4779 2.8181 -0.0791

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