GENERAL INFO

Title: 000176742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -1578.23939151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2499 -2.4729 -3.6676 4.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2468 -139.4480 -145.3348 -4.9229 -12.7273 4.8463

JOB |

Energies

Energy Value Units
SCF Done: -1578.23934638 Eh
Zero-point correction 0.278585 Eh
Thermal correction to Energy 0.301273 Eh
Thermal correction to Enthalpy 0.302217 Eh
Thermal correction to Gibbs Free Energy 0.223090 Eh
Sum of electronic and zero-point Energies -1577.960762 Eh
Sum of electronic and thermal Energies -1577.938074 Eh
Sum of electronic and thermal Enthalpies -1577.937130 Eh
Sum of electronic and thermal Free Energies -1578.016256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2880 3.2643 2.9559 4.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7924 -137.2708 -148.0755 8.7057 11.5294 2.7451

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