GENERAL INFO

Title: 000247068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Cl3NO
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: -2128.18739691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8105 0.7914 -2.4415 4.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6799 -150.3605 -145.2476 6.0362 -1.9192 4.2093

JOB |

Energies

Energy Value Units
SCF Done: -2128.18738176 Eh
Zero-point correction 0.281845 Eh
Thermal correction to Energy 0.302540 Eh
Thermal correction to Enthalpy 0.303484 Eh
Thermal correction to Gibbs Free Energy 0.227185 Eh
Sum of electronic and zero-point Energies -2127.905537 Eh
Sum of electronic and thermal Energies -2127.884842 Eh
Sum of electronic and thermal Enthalpies -2127.883898 Eh
Sum of electronic and thermal Free Energies -2127.960197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2293 0.6447 -1.6746 4.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8832 -149.0911 -146.2697 5.3326 -0.5728 3.4998

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