GENERAL INFO

Title: 000282633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12Cl3N
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: -2164.67367117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3007 -0.7101 0.0208 1.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2399 -149.1800 -148.6256 -9.4918 -1.7078 0.3863

JOB |

Energies

Energy Value Units
SCF Done: -2164.67368726 Eh
Zero-point correction 0.244275 Eh
Thermal correction to Energy 0.265888 Eh
Thermal correction to Enthalpy 0.266832 Eh
Thermal correction to Gibbs Free Energy 0.191535 Eh
Sum of electronic and zero-point Energies -2164.429412 Eh
Sum of electronic and thermal Energies -2164.407799 Eh
Sum of electronic and thermal Enthalpies -2164.406855 Eh
Sum of electronic and thermal Free Energies -2164.482152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8172 1.2359 0.0562 1.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1499 -143.6838 -148.7105 0.3339 1.6426 -1.0594

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