GENERAL INFO

Title: 000155579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 3 N 2 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: -1984.03109749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0817 -1.0609 0.0012 1.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8322 -116.9121 -102.8853 -1.5743 -0.0079 0.0339

JOB |

Energies

Energy Value Units
SCF Done: -1984.03113071 Eh
Zero-point correction 0.117422 Eh
Thermal correction to Energy 0.131379 Eh
Thermal correction to Enthalpy 0.132323 Eh
Thermal correction to Gibbs Free Energy 0.074052 Eh
Sum of electronic and zero-point Energies -1983.913709 Eh
Sum of electronic and thermal Energies -1983.899752 Eh
Sum of electronic and thermal Enthalpies -1983.898808 Eh
Sum of electronic and thermal Free Energies -1983.957079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 1.0645 -0.0001 1.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1882 -116.5909 -102.8848 -2.2376 0.0086 -0.0160

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