GENERAL INFO

Title: 000248618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13Cl2N
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: -1743.52138363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3341 -0.1725 0.6006 2.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1442 -150.1196 -135.5572 1.4928 -0.4357 -6.7712

JOB |

Energies

Energy Value Units
SCF Done: -1743.52134887 Eh
Zero-point correction 0.265499 Eh
Thermal correction to Energy 0.284200 Eh
Thermal correction to Enthalpy 0.285144 Eh
Thermal correction to Gibbs Free Energy 0.216162 Eh
Sum of electronic and zero-point Energies -1743.255849 Eh
Sum of electronic and thermal Energies -1743.237149 Eh
Sum of electronic and thermal Enthalpies -1743.236205 Eh
Sum of electronic and thermal Free Energies -1743.305187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3482 -0.5668 0.0581 2.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7083 -133.8443 -151.7631 -1.5903 1.4350 -4.4122

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