GENERAL INFO

Title: 000289335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Cl3N3
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: -2162.38705050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2595 2.6545 0.0329 5.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4708 -152.0455 -153.1699 26.1990 0.9938 0.6983

JOB |

Energies

Energy Value Units
SCF Done: -2162.38706746 Eh
Zero-point correction 0.286667 Eh
Thermal correction to Energy 0.308375 Eh
Thermal correction to Enthalpy 0.309319 Eh
Thermal correction to Gibbs Free Energy 0.231687 Eh
Sum of electronic and zero-point Energies -2162.100400 Eh
Sum of electronic and thermal Energies -2162.078693 Eh
Sum of electronic and thermal Enthalpies -2162.077749 Eh
Sum of electronic and thermal Free Energies -2162.155381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1842 -2.7982 -0.0427 5.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6933 -149.4561 -153.1872 -27.7616 -0.5752 1.0004

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