GENERAL INFO

Title: 000084775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 3 O 2 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: -2102.09615113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2266 1.2787 0.3064 4.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6672 -98.5099 -100.3240 -6.2071 1.4426 2.4011

JOB |

Energies

Energy Value Units
SCF Done: -2102.09616656 Eh
Zero-point correction 0.089135 Eh
Thermal correction to Energy 0.101901 Eh
Thermal correction to Enthalpy 0.102845 Eh
Thermal correction to Gibbs Free Energy 0.046747 Eh
Sum of electronic and zero-point Energies -2102.007032 Eh
Sum of electronic and thermal Energies -2101.994265 Eh
Sum of electronic and thermal Enthalpies -2101.993321 Eh
Sum of electronic and thermal Free Energies -2102.049419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3382 -0.8788 0.0442 4.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9516 -97.7581 -101.6733 6.7648 -2.4873 1.8886

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