GENERAL INFO

Title: 000095413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -998.266503243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3945 0.8886 -0.0670 0.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0476 -138.4003 -135.8349 4.6671 6.1395 2.0326

JOB |

Energies

Energy Value Units
SCF Done: -998.266541582 Eh
Zero-point correction 0.332173 Eh
Thermal correction to Energy 0.352508 Eh
Thermal correction to Enthalpy 0.353452 Eh
Thermal correction to Gibbs Free Energy 0.279615 Eh
Sum of electronic and zero-point Energies -997.934368 Eh
Sum of electronic and thermal Energies -997.914033 Eh
Sum of electronic and thermal Enthalpies -997.913089 Eh
Sum of electronic and thermal Free Energies -997.986927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2576 0.8952 0.2871 0.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5896 -138.2791 -136.2859 -1.6078 6.6546 -1.7312

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