GENERAL INFO

Title: 000021805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 3 N 1 O 4 P 1
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: -2346.88379791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0338 -4.2812 2.4832 5.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8192 -125.0073 -116.1157 -2.9351 3.8135 7.9650

JOB |

Energies

Energy Value Units
SCF Done: -2346.88383449 Eh
Zero-point correction 0.138560 Eh
Thermal correction to Energy 0.157117 Eh
Thermal correction to Enthalpy 0.158062 Eh
Thermal correction to Gibbs Free Energy 0.088424 Eh
Sum of electronic and zero-point Energies -2346.745274 Eh
Sum of electronic and thermal Energies -2346.726717 Eh
Sum of electronic and thermal Enthalpies -2346.725773 Eh
Sum of electronic and thermal Free Energies -2346.795411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3138 3.7875 3.0807 5.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6592 -122.6706 -119.0701 -2.4161 -4.3498 -9.2365

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