GENERAL INFO

Title: 000055966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 7 Cl 3 F 3 N 3 O 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: -2493.45685650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8792 2.3603 -0.2503 9.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1918 -170.6924 -165.2099 -3.1534 -0.0856 3.2981

JOB |

Energies

Energy Value Units
SCF Done: -2493.45688462 Eh
Zero-point correction 0.196487 Eh
Thermal correction to Energy 0.218157 Eh
Thermal correction to Enthalpy 0.219101 Eh
Thermal correction to Gibbs Free Energy 0.141324 Eh
Sum of electronic and zero-point Energies -2493.260398 Eh
Sum of electronic and thermal Energies -2493.238728 Eh
Sum of electronic and thermal Enthalpies -2493.237784 Eh
Sum of electronic and thermal Free Energies -2493.315561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7459 -2.8253 -0.0779 9.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2571 -173.3490 -164.8544 -4.2634 -0.0243 -3.0956

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