GENERAL INFO

Title: 000159619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -997.089764221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0172 -3.2922 -0.3917 3.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0573 -129.1945 -145.9106 13.9255 5.0130 -1.3548

JOB |

Energies

Energy Value Units
SCF Done: -997.089765937 Eh
Zero-point correction 0.312782 Eh
Thermal correction to Energy 0.331163 Eh
Thermal correction to Enthalpy 0.332107 Eh
Thermal correction to Gibbs Free Energy 0.266686 Eh
Sum of electronic and zero-point Energies -996.776984 Eh
Sum of electronic and thermal Energies -996.758603 Eh
Sum of electronic and thermal Enthalpies -996.757659 Eh
Sum of electronic and thermal Free Energies -996.823080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0696 3.2721 -0.4204 3.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2960 -128.4997 -145.8760 13.5676 -5.2553 0.9956

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