GENERAL INFO

Title: 000089925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 3 N 1 O 2
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: -2241.41458011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1967 0.1320 0.1833 0.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3052 -166.3023 -165.3031 9.0137 -1.9800 7.3019

JOB |

Energies

Energy Value Units
SCF Done: -2241.41456850 Eh
Zero-point correction 0.292402 Eh
Thermal correction to Energy 0.314871 Eh
Thermal correction to Enthalpy 0.315816 Eh
Thermal correction to Gibbs Free Energy 0.235041 Eh
Sum of electronic and zero-point Energies -2241.122166 Eh
Sum of electronic and thermal Energies -2241.099697 Eh
Sum of electronic and thermal Enthalpies -2241.098753 Eh
Sum of electronic and thermal Free Energies -2241.179528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2050 -0.0438 0.2113 0.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2758 -171.5140 -157.9442 10.2721 5.1815 0.9913

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