GENERAL INFO

Title: 000258003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161345
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: -922.155774745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8159 0.4688 2.5000 3.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5767 -122.8977 -118.6854 1.6860 -1.0757 -4.8140

JOB |

Energies

Energy Value Units
SCF Done: -922.155677077 Eh
Zero-point correction 0.320455 Eh
Thermal correction to Energy 0.339583 Eh
Thermal correction to Enthalpy 0.340527 Eh
Thermal correction to Gibbs Free Energy 0.269500 Eh
Sum of electronic and zero-point Energies -921.835222 Eh
Sum of electronic and thermal Energies -921.816094 Eh
Sum of electronic and thermal Enthalpies -921.815150 Eh
Sum of electronic and thermal Free Energies -921.886178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9453 -0.6756 -2.2952 3.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5503 -118.2135 -123.5464 -2.1799 -0.1141 4.3296

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