GENERAL INFO

Title: 000032011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19873
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: -1499.72016798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6463 5.9194 -0.1616 10.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9448 -128.2488 -131.9642 4.3515 -5.5514 -4.8650

JOB |

Energies

Energy Value Units
SCF Done: -1499.72013839 Eh
Zero-point correction 0.223002 Eh
Thermal correction to Energy 0.242722 Eh
Thermal correction to Enthalpy 0.243667 Eh
Thermal correction to Gibbs Free Energy 0.171717 Eh
Sum of electronic and zero-point Energies -1499.497136 Eh
Sum of electronic and thermal Energies -1499.477416 Eh
Sum of electronic and thermal Enthalpies -1499.476472 Eh
Sum of electronic and thermal Free Energies -1499.548421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5118 6.0428 0.9324 10.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3701 -125.8728 -130.6266 3.0696 -9.0162 -4.7471

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