GENERAL INFO

Title: 000030144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -1889.46835823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1074 1.7758 0.0009 4.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1425 -93.7804 -93.3302 4.3023 -0.0028 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1889.46838733 Eh
Zero-point correction 0.074559 Eh
Thermal correction to Energy 0.085662 Eh
Thermal correction to Enthalpy 0.086606 Eh
Thermal correction to Gibbs Free Energy 0.036361 Eh
Sum of electronic and zero-point Energies -1889.393828 Eh
Sum of electronic and thermal Energies -1889.382726 Eh
Sum of electronic and thermal Enthalpies -1889.381781 Eh
Sum of electronic and thermal Free Energies -1889.432026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9793 3.3394 0.0009 4.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9838 -94.3068 -93.3306 -2.6772 -0.0004 -0.0058

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