GENERAL INFO

Title: 000017107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 4 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: -2388.04893491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1312 -0.0007 -1.7180 5.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6597 -114.5178 -110.2462 0.0022 -7.7367 -0.0960

JOB |

Energies

Energy Value Units
SCF Done: -2388.04893670 Eh
Zero-point correction 0.091433 Eh
Thermal correction to Energy 0.105839 Eh
Thermal correction to Enthalpy 0.106783 Eh
Thermal correction to Gibbs Free Energy 0.047357 Eh
Sum of electronic and zero-point Energies -2387.957504 Eh
Sum of electronic and thermal Energies -2387.943098 Eh
Sum of electronic and thermal Enthalpies -2387.942154 Eh
Sum of electronic and thermal Free Energies -2388.001580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1592 -0.0019 1.6319 5.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3171 -114.5178 -110.5111 -0.0061 7.7229 -0.1007

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