GENERAL INFO

Title: 000068824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 3 N 2
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: -2182.03431084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9578 -2.2424 -0.9002 2.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8741 -172.0630 -151.9186 -0.2021 2.1961 -2.6522

JOB |

Energies

Energy Value Units
SCF Done: -2182.03429824 Eh
Zero-point correction 0.260586 Eh
Thermal correction to Energy 0.281019 Eh
Thermal correction to Enthalpy 0.281963 Eh
Thermal correction to Gibbs Free Energy 0.207344 Eh
Sum of electronic and zero-point Energies -2181.773713 Eh
Sum of electronic and thermal Energies -2181.753279 Eh
Sum of electronic and thermal Enthalpies -2181.752335 Eh
Sum of electronic and thermal Free Energies -2181.826955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7802 -2.3549 0.7751 2.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2900 -173.6758 -151.5076 -0.3665 1.3627 2.1123

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