GENERAL INFO

Title: 000282613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9ClF3NO2
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: -1540.40748373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5825 1.5481 -1.9043 5.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1498 -134.7087 -128.9947 -17.0588 8.4209 -2.3709

JOB |

Energies

Energy Value Units
SCF Done: -1540.40746680 Eh
Zero-point correction 0.206092 Eh
Thermal correction to Energy 0.224284 Eh
Thermal correction to Enthalpy 0.225229 Eh
Thermal correction to Gibbs Free Energy 0.156534 Eh
Sum of electronic and zero-point Energies -1540.201375 Eh
Sum of electronic and thermal Energies -1540.183182 Eh
Sum of electronic and thermal Enthalpies -1540.182238 Eh
Sum of electronic and thermal Free Energies -1540.250933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6336 2.1945 0.8554 5.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1548 -131.4738 -132.0957 19.1053 -0.4688 4.2084

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