GENERAL INFO

Title: 000176756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 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: -1499.74389188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6511 5.4816 -2.8592 6.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4058 -134.5866 -130.0647 -3.9203 1.5438 -2.3965

JOB |

Energies

Energy Value Units
SCF Done: -1499.74392100 Eh
Zero-point correction 0.223525 Eh
Thermal correction to Energy 0.243306 Eh
Thermal correction to Enthalpy 0.244250 Eh
Thermal correction to Gibbs Free Energy 0.171855 Eh
Sum of electronic and zero-point Energies -1499.520396 Eh
Sum of electronic and thermal Energies -1499.500615 Eh
Sum of electronic and thermal Enthalpies -1499.499671 Eh
Sum of electronic and thermal Free Energies -1499.572066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9533 5.7292 2.0771 6.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2315 -130.3348 -131.0583 4.0430 2.1031 3.2490

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