GENERAL INFO

Title: 000282632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H10Cl3N
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: -2163.63997139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3509 -0.2220 -1.5087 1.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1336 -157.8460 -155.8837 1.3200 -8.6037 -0.1549

JOB |

Energies

Energy Value Units
SCF Done: -2163.63992918 Eh
Zero-point correction 0.228352 Eh
Thermal correction to Energy 0.247167 Eh
Thermal correction to Enthalpy 0.248111 Eh
Thermal correction to Gibbs Free Energy 0.179259 Eh
Sum of electronic and zero-point Energies -2163.411577 Eh
Sum of electronic and thermal Energies -2163.392762 Eh
Sum of electronic and thermal Enthalpies -2163.391818 Eh
Sum of electronic and thermal Free Energies -2163.460670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3973 0.3126 1.4808 1.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0421 -157.8026 -155.9425 -0.6893 9.0430 -1.3669

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