GENERAL INFO

Title: 000092044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 O 1
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: -923.141178932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2910 3.5020 0.9305 3.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1912 -140.6413 -129.7282 16.0234 2.9687 -7.0685

JOB |

Energies

Energy Value Units
SCF Done: -923.141179467 Eh
Zero-point correction 0.330378 Eh
Thermal correction to Energy 0.348606 Eh
Thermal correction to Enthalpy 0.349550 Eh
Thermal correction to Gibbs Free Energy 0.282281 Eh
Sum of electronic and zero-point Energies -922.810802 Eh
Sum of electronic and thermal Energies -922.792574 Eh
Sum of electronic and thermal Enthalpies -922.791630 Eh
Sum of electronic and thermal Free Energies -922.858899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3125 -3.4983 -0.9146 3.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3038 -140.5008 -129.6194 -16.0535 -2.9382 -6.8656

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