GENERAL INFO

Title: 000287789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl3N
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: -1974.57324889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5248 1.0351 -0.0190 3.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2647 -131.6012 -126.5691 -1.2541 0.6334 -0.6136

JOB |

Energies

Energy Value Units
SCF Done: -1974.57325249 Eh
Zero-point correction 0.223775 Eh
Thermal correction to Energy 0.239495 Eh
Thermal correction to Enthalpy 0.240440 Eh
Thermal correction to Gibbs Free Energy 0.179966 Eh
Sum of electronic and zero-point Energies -1974.349477 Eh
Sum of electronic and thermal Energies -1974.333757 Eh
Sum of electronic and thermal Enthalpies -1974.332813 Eh
Sum of electronic and thermal Free Energies -1974.393287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5373 -0.9911 0.0327 3.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9543 -131.8103 -126.5834 -1.0858 -0.5516 0.5883

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