GENERAL INFO

Title: 000228220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl3N
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: -1935.30461493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7787 1.7212 0.0558 4.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1374 -116.9800 -115.2187 -4.0784 0.0360 0.1022

JOB |

Energies

Energy Value Units
SCF Done: -1935.30461478 Eh
Zero-point correction 0.193338 Eh
Thermal correction to Energy 0.208381 Eh
Thermal correction to Enthalpy 0.209325 Eh
Thermal correction to Gibbs Free Energy 0.148692 Eh
Sum of electronic and zero-point Energies -1935.111277 Eh
Sum of electronic and thermal Energies -1935.096234 Eh
Sum of electronic and thermal Enthalpies -1935.095289 Eh
Sum of electronic and thermal Free Energies -1935.155923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7772 -1.7253 -0.0095 4.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0678 -116.2853 -115.2256 2.8774 -0.1323 0.1446

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