GENERAL INFO

Title: 000068992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -920.954969848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6441 -1.0264 -0.7750 1.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0900 -121.7786 -121.0405 -0.3527 2.0180 -6.7165

JOB |

Energies

Energy Value Units
SCF Done: -920.954930511 Eh
Zero-point correction 0.298464 Eh
Thermal correction to Energy 0.316549 Eh
Thermal correction to Enthalpy 0.317493 Eh
Thermal correction to Gibbs Free Energy 0.251297 Eh
Sum of electronic and zero-point Energies -920.656467 Eh
Sum of electronic and thermal Energies -920.638382 Eh
Sum of electronic and thermal Enthalpies -920.637437 Eh
Sum of electronic and thermal Free Energies -920.703633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2279 -1.2044 -0.7522 1.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0249 -121.8200 -120.0605 1.9425 4.2724 -5.5235

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