GENERAL INFO

Title: 000118890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 3 N 1 O 3 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: -2311.02400161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2312 1.2719 -2.8696 3.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9455 -121.9084 -122.0173 3.7694 8.7374 6.6076

JOB |

Energies

Energy Value Units
SCF Done: -2311.02389561 Eh
Zero-point correction 0.163780 Eh
Thermal correction to Energy 0.182055 Eh
Thermal correction to Enthalpy 0.183000 Eh
Thermal correction to Gibbs Free Energy 0.114134 Eh
Sum of electronic and zero-point Energies -2310.860116 Eh
Sum of electronic and thermal Energies -2310.841840 Eh
Sum of electronic and thermal Enthalpies -2310.840896 Eh
Sum of electronic and thermal Free Energies -2310.909762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3358 1.8105 2.4694 3.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1138 -126.4071 -114.9272 0.2053 7.4747 -6.3394

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