GENERAL INFO

Title: 000078696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 2 F 2 N 1 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: -1747.45694675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8682 1.0952 0.0032 2.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9831 -101.5364 -86.5561 1.6145 -0.5109 -5.9238

JOB |

Energies

Energy Value Units
SCF Done: -1747.45700180 Eh
Zero-point correction 0.129213 Eh
Thermal correction to Energy 0.143419 Eh
Thermal correction to Enthalpy 0.144363 Eh
Thermal correction to Gibbs Free Energy 0.085182 Eh
Sum of electronic and zero-point Energies -1747.327789 Eh
Sum of electronic and thermal Energies -1747.313583 Eh
Sum of electronic and thermal Enthalpies -1747.312639 Eh
Sum of electronic and thermal Free Energies -1747.371820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1823 1.7886 0.3033 2.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9349 -100.5738 -87.0906 -1.3675 -1.5761 -6.6087

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