GENERAL INFO

Title: 000252669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16Cl4N2O
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: -2757.02522992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7191 5.4044 -0.4778 8.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2056 -169.3571 -184.4392 8.4667 -4.4173 -3.1966

JOB |

Energies

Energy Value Units
SCF Done: -2757.02524853 Eh
Zero-point correction 0.304633 Eh
Thermal correction to Energy 0.329525 Eh
Thermal correction to Enthalpy 0.330470 Eh
Thermal correction to Gibbs Free Energy 0.246839 Eh
Sum of electronic and zero-point Energies -2756.720616 Eh
Sum of electronic and thermal Energies -2756.695723 Eh
Sum of electronic and thermal Enthalpies -2756.694779 Eh
Sum of electronic and thermal Free Energies -2756.778410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9335 -4.9231 1.5104 8.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4490 -168.6198 -182.8178 -11.6516 6.3822 -5.9338

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