GENERAL INFO

Title: 000208456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 2 F 3 N 2
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: -1869.12179727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1179 0.3622 -4.3989 6.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5439 -139.0047 -137.7512 5.7451 -8.0384 3.2578

JOB |

Energies

Energy Value Units
SCF Done: -1869.12174162 Eh
Zero-point correction 0.243708 Eh
Thermal correction to Energy 0.264355 Eh
Thermal correction to Enthalpy 0.265300 Eh
Thermal correction to Gibbs Free Energy 0.190355 Eh
Sum of electronic and zero-point Energies -1868.878033 Eh
Sum of electronic and thermal Energies -1868.857386 Eh
Sum of electronic and thermal Enthalpies -1868.856442 Eh
Sum of electronic and thermal Free Energies -1868.931387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1368 -2.1968 -4.8710 6.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8061 -140.2356 -132.1213 10.4471 4.7814 2.9158

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