GENERAL INFO

Title: 000047685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 4 F 8 N 3 O 2 P 3
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: -4207.63366859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0539 0.2183 0.6267 3.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3528 -218.9386 -202.8070 -2.1241 6.4113 -1.7480

JOB |

Energies

Energy Value Units
SCF Done: -4207.63347955 Eh
Zero-point correction 0.150885 Eh
Thermal correction to Energy 0.182391 Eh
Thermal correction to Enthalpy 0.183335 Eh
Thermal correction to Gibbs Free Energy 0.079534 Eh
Sum of electronic and zero-point Energies -4207.482594 Eh
Sum of electronic and thermal Energies -4207.451089 Eh
Sum of electronic and thermal Enthalpies -4207.450145 Eh
Sum of electronic and thermal Free Energies -4207.553945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9491 2.9781 -0.0417 3.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6824 -210.4958 -205.7027 -3.1162 -2.3585 6.9649

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