GENERAL INFO

Title: 000268954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16Cl2N2
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: -1838.08395964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3832 0.8304 4.6742 5.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2841 -147.5094 -157.2815 -7.3916 19.1373 2.6411

JOB |

Energies

Energy Value Units
SCF Done: -1838.08397656 Eh
Zero-point correction 0.309494 Eh
Thermal correction to Energy 0.331069 Eh
Thermal correction to Enthalpy 0.332013 Eh
Thermal correction to Gibbs Free Energy 0.256235 Eh
Sum of electronic and zero-point Energies -1837.774482 Eh
Sum of electronic and thermal Energies -1837.752907 Eh
Sum of electronic and thermal Enthalpies -1837.751963 Eh
Sum of electronic and thermal Free Energies -1837.827742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3729 2.6574 3.9395 5.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2770 -149.3180 -153.5621 -11.2662 -15.1766 -4.1382

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