GENERAL INFO

Title: 000069645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Cl 3 O 1 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: -1874.75031804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2070 0.5881 -0.8171 2.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6191 -70.8163 -74.6685 1.2814 -2.7829 0.0607

JOB |

Energies

Energy Value Units
SCF Done: -1874.75031920 Eh
Zero-point correction 0.063368 Eh
Thermal correction to Energy 0.072916 Eh
Thermal correction to Enthalpy 0.073860 Eh
Thermal correction to Gibbs Free Energy 0.026042 Eh
Sum of electronic and zero-point Energies -1874.686951 Eh
Sum of electronic and thermal Energies -1874.677404 Eh
Sum of electronic and thermal Enthalpies -1874.676459 Eh
Sum of electronic and thermal Free Energies -1874.724277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1515 -0.5051 -1.0005 2.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7184 -70.8349 -75.3649 0.9243 3.5043 0.2044

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