GENERAL INFO

Title: 000094607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 2 F 1 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: -1630.34949046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1199 1.6567 0.7098 2.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0400 -117.3962 -117.9498 -1.7476 -0.2133 3.2692

JOB |

Energies

Energy Value Units
SCF Done: -1630.34948255 Eh
Zero-point correction 0.212474 Eh
Thermal correction to Energy 0.228184 Eh
Thermal correction to Enthalpy 0.229129 Eh
Thermal correction to Gibbs Free Energy 0.167708 Eh
Sum of electronic and zero-point Energies -1630.137008 Eh
Sum of electronic and thermal Energies -1630.121298 Eh
Sum of electronic and thermal Enthalpies -1630.120354 Eh
Sum of electronic and thermal Free Energies -1630.181774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1395 1.5399 -0.8919 2.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9344 -118.5453 -117.1366 1.8690 0.1597 -3.2210

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