GENERAL INFO

Title: 000174299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 2
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: -922.188969640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6154 0.6585 -0.3579 2.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6268 -103.3258 -132.1444 -9.9593 1.8660 -2.4479

JOB |

Energies

Energy Value Units
SCF Done: -922.188979669 Eh
Zero-point correction 0.321872 Eh
Thermal correction to Energy 0.340566 Eh
Thermal correction to Enthalpy 0.341510 Eh
Thermal correction to Gibbs Free Energy 0.274960 Eh
Sum of electronic and zero-point Energies -921.867107 Eh
Sum of electronic and thermal Energies -921.848414 Eh
Sum of electronic and thermal Enthalpies -921.847469 Eh
Sum of electronic and thermal Free Energies -921.914020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6226 -0.6906 0.2151 2.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5868 -103.0039 -132.2363 9.8361 -0.5422 -0.4837

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