GENERAL INFO

Title: 000163774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 2 Cl 4 F 11 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: -3562.94871069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4699 -1.3520 0.9597 2.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8520 -201.6109 -200.8565 -1.1252 0.5208 0.7558

JOB |

Energies

Energy Value Units
SCF Done: -3562.94865373 Eh
Zero-point correction 0.140096 Eh
Thermal correction to Energy 0.168600 Eh
Thermal correction to Enthalpy 0.169544 Eh
Thermal correction to Gibbs Free Energy 0.078833 Eh
Sum of electronic and zero-point Energies -3562.808558 Eh
Sum of electronic and thermal Energies -3562.780054 Eh
Sum of electronic and thermal Enthalpies -3562.779110 Eh
Sum of electronic and thermal Free Energies -3562.869821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4755 -1.6532 -0.0212 2.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4801 -202.3285 -200.3834 -0.2193 -0.0144 -0.0193

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