GENERAL INFO

Title: 000179084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 2 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: -1997.12884706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5674 4.4494 2.7747 5.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1608 -153.7019 -142.5355 -11.1391 -3.5789 2.2627

JOB |

Energies

Energy Value Units
SCF Done: -1997.12883332 Eh
Zero-point correction 0.218767 Eh
Thermal correction to Energy 0.239449 Eh
Thermal correction to Enthalpy 0.240393 Eh
Thermal correction to Gibbs Free Energy 0.165398 Eh
Sum of electronic and zero-point Energies -1996.910067 Eh
Sum of electronic and thermal Energies -1996.889385 Eh
Sum of electronic and thermal Enthalpies -1996.888440 Eh
Sum of electronic and thermal Free Energies -1996.963436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5246 -1.5073 -5.0358 5.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2299 -151.1408 -143.7940 6.4460 12.1463 -5.0142

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