GENERAL INFO

Title: 000249411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Cl3N
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: -2091.13680143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0174 0.0917 -0.0743 2.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5465 -150.5889 -144.9702 3.8488 -0.6963 -4.0534

JOB |

Energies

Energy Value Units
SCF Done: -2091.13678866 Eh
Zero-point correction 0.285717 Eh
Thermal correction to Energy 0.305348 Eh
Thermal correction to Enthalpy 0.306293 Eh
Thermal correction to Gibbs Free Energy 0.234219 Eh
Sum of electronic and zero-point Energies -2090.851072 Eh
Sum of electronic and thermal Energies -2090.831440 Eh
Sum of electronic and thermal Enthalpies -2090.830496 Eh
Sum of electronic and thermal Free Energies -2090.902570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0200 -0.0378 -0.0498 2.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0066 -150.3666 -144.9820 3.0693 0.2098 4.1320

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