GENERAL INFO

Title: 000245121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15Cl
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: -1306.15880957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9387 -1.7441 -0.2067 1.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5583 -128.6011 -150.3078 -8.0341 -1.8566 4.7893

JOB |

Energies

Energy Value Units
SCF Done: -1306.15886221 Eh
Zero-point correction 0.293021 Eh
Thermal correction to Energy 0.311387 Eh
Thermal correction to Enthalpy 0.312331 Eh
Thermal correction to Gibbs Free Energy 0.243919 Eh
Sum of electronic and zero-point Energies -1305.865841 Eh
Sum of electronic and thermal Energies -1305.847475 Eh
Sum of electronic and thermal Enthalpies -1305.846531 Eh
Sum of electronic and thermal Free Energies -1305.914943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6095 1.8912 -0.1366 1.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3428 -123.5228 -151.2748 9.6024 -0.4865 0.0626

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