GENERAL INFO

Title: 000291218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17Cl2N
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: -1821.98639721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1170 5.6168 1.9452 5.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6873 -156.9055 -158.1961 0.2739 0.0029 -2.1785

JOB |

Energies

Energy Value Units
SCF Done: -1821.98634146 Eh
Zero-point correction 0.320710 Eh
Thermal correction to Energy 0.342824 Eh
Thermal correction to Enthalpy 0.343769 Eh
Thermal correction to Gibbs Free Energy 0.266727 Eh
Sum of electronic and zero-point Energies -1821.665632 Eh
Sum of electronic and thermal Energies -1821.643517 Eh
Sum of electronic and thermal Enthalpies -1821.642573 Eh
Sum of electronic and thermal Free Energies -1821.719615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0141 5.4882 -2.2867 5.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6864 -153.0146 -158.8102 -0.0036 -0.0145 1.7477

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