GENERAL INFO

Title: 000091699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58942
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: -1578.21045837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5667 6.6026 1.1016 6.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8746 -142.4832 -140.5697 -12.2275 -9.9267 1.9112

JOB |

Energies

Energy Value Units
SCF Done: -1578.21046431 Eh
Zero-point correction 0.277461 Eh
Thermal correction to Energy 0.300250 Eh
Thermal correction to Enthalpy 0.301195 Eh
Thermal correction to Gibbs Free Energy 0.220143 Eh
Sum of electronic and zero-point Energies -1577.933004 Eh
Sum of electronic and thermal Energies -1577.910214 Eh
Sum of electronic and thermal Enthalpies -1577.909270 Eh
Sum of electronic and thermal Free Energies -1577.990321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3864 6.4775 1.1151 6.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3375 -151.8299 -142.0406 -14.4000 -10.7057 -2.4211

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