GENERAL INFO

Title: 000183437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 3 N 1 O 3
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: -2197.60816569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3522 -2.3167 0.0023 4.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9508 -146.1206 -143.2309 -2.1265 0.0008 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -2197.60821649 Eh
Zero-point correction 0.188011 Eh
Thermal correction to Energy 0.206129 Eh
Thermal correction to Enthalpy 0.207073 Eh
Thermal correction to Gibbs Free Energy 0.140126 Eh
Sum of electronic and zero-point Energies -2197.420206 Eh
Sum of electronic and thermal Energies -2197.402087 Eh
Sum of electronic and thermal Enthalpies -2197.401143 Eh
Sum of electronic and thermal Free Energies -2197.468091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4885 -2.0408 0.0003 4.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7313 -146.6208 -143.2305 1.4622 -0.0014 0.0006

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