GENERAL INFO

Title: 000244717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18
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: -847.967867699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0653 -0.0807 -0.0643 0.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4320 -117.0632 -122.1619 -4.2216 -6.1852 0.2883

JOB |

Energies

Energy Value Units
SCF Done: -847.967863237 Eh
Zero-point correction 0.325236 Eh
Thermal correction to Energy 0.342384 Eh
Thermal correction to Enthalpy 0.343328 Eh
Thermal correction to Gibbs Free Energy 0.280920 Eh
Sum of electronic and zero-point Energies -847.642627 Eh
Sum of electronic and thermal Energies -847.625480 Eh
Sum of electronic and thermal Enthalpies -847.624535 Eh
Sum of electronic and thermal Free Energies -847.686943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0594 -0.0818 -0.0683 0.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5791 -117.3432 -122.7383 -4.3648 -6.3192 -0.0413

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