GENERAL INFO

Title: 000280434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16O2
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: -997.066453425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8215 -3.6333 -2.4484 4.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6304 -143.1325 -138.3927 -6.0597 -3.7326 -6.7854

JOB |

Energies

Energy Value Units
SCF Done: -997.066469150 Eh
Zero-point correction 0.310480 Eh
Thermal correction to Energy 0.329653 Eh
Thermal correction to Enthalpy 0.330597 Eh
Thermal correction to Gibbs Free Energy 0.260201 Eh
Sum of electronic and zero-point Energies -996.755989 Eh
Sum of electronic and thermal Energies -996.736817 Eh
Sum of electronic and thermal Enthalpies -996.735872 Eh
Sum of electronic and thermal Free Energies -996.806268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8130 3.9718 1.8530 4.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6070 -145.4391 -136.1783 6.6673 2.2436 -5.5803

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