GENERAL INFO

Title: 000186760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112265
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: -997.099311894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2339 0.5258 1.8274 2.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2312 -122.8978 -145.7500 1.0720 -1.4394 -4.1307

JOB |

Energies

Energy Value Units
SCF Done: -997.099361000 Eh
Zero-point correction 0.312817 Eh
Thermal correction to Energy 0.331548 Eh
Thermal correction to Enthalpy 0.332493 Eh
Thermal correction to Gibbs Free Energy 0.266596 Eh
Sum of electronic and zero-point Energies -996.786544 Eh
Sum of electronic and thermal Energies -996.767813 Eh
Sum of electronic and thermal Enthalpies -996.766868 Eh
Sum of electronic and thermal Free Energies -996.832765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3020 -0.5722 1.7262 2.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4749 -122.7408 -145.8626 1.5562 3.5401 4.1549

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