GENERAL INFO

Title: 000250868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21Cl3N2
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: -2110.71719404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0774 -0.0746 0.5713 0.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2525 -155.1747 -156.9778 -0.5500 0.4180 9.0705

JOB |

Energies

Energy Value Units
SCF Done: -2110.71720193 Eh
Zero-point correction 0.340439 Eh
Thermal correction to Energy 0.361486 Eh
Thermal correction to Enthalpy 0.362430 Eh
Thermal correction to Gibbs Free Energy 0.287208 Eh
Sum of electronic and zero-point Energies -2110.376763 Eh
Sum of electronic and thermal Energies -2110.355716 Eh
Sum of electronic and thermal Enthalpies -2110.354772 Eh
Sum of electronic and thermal Free Energies -2110.429994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0452 0.4791 0.3259 0.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2152 -165.1183 -146.7816 0.4280 0.5492 0.3382

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