GENERAL INFO

Title: 000176519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1970.24394011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2223 5.3138 0.6856 5.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7096 -112.2957 -114.6257 -10.3993 -0.5637 0.1008

JOB |

Energies

Energy Value Units
SCF Done: -1970.24391198 Eh
Zero-point correction 0.160251 Eh
Thermal correction to Energy 0.176367 Eh
Thermal correction to Enthalpy 0.177311 Eh
Thermal correction to Gibbs Free Energy 0.113438 Eh
Sum of electronic and zero-point Energies -1970.083661 Eh
Sum of electronic and thermal Energies -1970.067545 Eh
Sum of electronic and thermal Enthalpies -1970.066601 Eh
Sum of electronic and thermal Free Energies -1970.130474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1550 5.3596 -0.0692 5.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7064 -112.8802 -114.6073 14.8510 0.5303 -0.0493

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