GENERAL INFO

Title: 000237297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O2
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: -922.137392764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1425 0.6988 0.8137 1.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6016 -126.4521 -124.9913 1.9430 2.0166 -0.1513

JOB |

Energies

Energy Value Units
SCF Done: -922.137332249 Eh
Zero-point correction 0.320943 Eh
Thermal correction to Energy 0.339893 Eh
Thermal correction to Enthalpy 0.340837 Eh
Thermal correction to Gibbs Free Energy 0.271904 Eh
Sum of electronic and zero-point Energies -921.816389 Eh
Sum of electronic and thermal Energies -921.797439 Eh
Sum of electronic and thermal Enthalpies -921.796495 Eh
Sum of electronic and thermal Free Energies -921.865428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1433 0.1172 -1.0661 1.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6219 -125.8361 -125.5055 -0.6434 2.8034 0.6962

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