GENERAL INFO

Title: 000299473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O2
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: -998.300804189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3934 -1.2464 -0.3447 2.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2603 -115.1183 -145.1451 -7.3265 -2.4597 0.9104

JOB |

Energies

Energy Value Units
SCF Done: -998.300768108 Eh
Zero-point correction 0.333420 Eh
Thermal correction to Energy 0.353712 Eh
Thermal correction to Enthalpy 0.354656 Eh
Thermal correction to Gibbs Free Energy 0.284382 Eh
Sum of electronic and zero-point Energies -997.967348 Eh
Sum of electronic and thermal Energies -997.947056 Eh
Sum of electronic and thermal Enthalpies -997.946112 Eh
Sum of electronic and thermal Free Energies -998.016386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3377 -1.3502 -0.3368 2.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1433 -115.7199 -145.2458 -7.8662 -2.4414 0.1807

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