GENERAL INFO

Title: 000135860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Cl 1 F 4 N 2 O 2
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: -1772.18673139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7682 -4.5280 -2.0340 5.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7608 -163.6022 -164.8548 -10.6211 14.6556 -7.5198

JOB |

Energies

Energy Value Units
SCF Done: -1772.18669366 Eh
Zero-point correction 0.248785 Eh
Thermal correction to Energy 0.271461 Eh
Thermal correction to Enthalpy 0.272405 Eh
Thermal correction to Gibbs Free Energy 0.194551 Eh
Sum of electronic and zero-point Energies -1771.937909 Eh
Sum of electronic and thermal Energies -1771.915233 Eh
Sum of electronic and thermal Enthalpies -1771.914289 Eh
Sum of electronic and thermal Free Energies -1771.992143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2673 4.2879 2.6027 5.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5714 -160.0394 -166.4415 15.2575 -12.4208 -9.4616

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