GENERAL INFO

Title: 000216229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20Cl4FN2O2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3200.49273666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9733 -9.8464 -1.6087 11.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7168 -184.1628 -219.1302 10.3998 0.9418 5.8992

JOB |

Energies

Energy Value Units
SCF Done: -3200.49276254 Eh
Zero-point correction 0.399099 Eh
Thermal correction to Energy 0.431426 Eh
Thermal correction to Enthalpy 0.432370 Eh
Thermal correction to Gibbs Free Energy 0.328057 Eh
Sum of electronic and zero-point Energies -3200.093664 Eh
Sum of electronic and thermal Energies -3200.061337 Eh
Sum of electronic and thermal Enthalpies -3200.060393 Eh
Sum of electronic and thermal Free Energies -3200.164705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7110 -10.1519 -4.8535 12.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6486 -185.4722 -211.6123 16.5819 5.2284 16.9712

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