GENERAL INFO

Title: 000052046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 1 F 3 N 1 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: -1465.33313095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6233 -1.4955 -0.0082 5.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2301 -120.9152 -130.5101 -5.9319 -0.0406 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1465.33312280 Eh
Zero-point correction 0.204722 Eh
Thermal correction to Energy 0.222160 Eh
Thermal correction to Enthalpy 0.223104 Eh
Thermal correction to Gibbs Free Energy 0.156905 Eh
Sum of electronic and zero-point Energies -1465.128401 Eh
Sum of electronic and thermal Energies -1465.110963 Eh
Sum of electronic and thermal Enthalpies -1465.110019 Eh
Sum of electronic and thermal Free Energies -1465.176218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5972 1.5901 -0.0071 5.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8299 -121.6777 -130.5100 -6.6653 0.0340 0.0097

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