GENERAL INFO

Title: 000176811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 3 N 2 O 1
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: -1912.24353900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9495 0.0743 -2.7269 4.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7933 -107.9588 -102.4259 -2.3465 -5.6078 -5.5158

JOB |

Energies

Energy Value Units
SCF Done: -1912.24347917 Eh
Zero-point correction 0.165576 Eh
Thermal correction to Energy 0.181677 Eh
Thermal correction to Enthalpy 0.182621 Eh
Thermal correction to Gibbs Free Energy 0.119705 Eh
Sum of electronic and zero-point Energies -1912.077903 Eh
Sum of electronic and thermal Energies -1912.061802 Eh
Sum of electronic and thermal Enthalpies -1912.060858 Eh
Sum of electronic and thermal Free Energies -1912.123774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1242 0.7476 -2.4131 4.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3078 -104.3323 -106.8321 -0.2165 -6.2307 -5.9296

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