GENERAL INFO

Title: 000195299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Cl 2 N 4 O 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: -2020.43787904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7641 4.4155 -0.0611 8.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8643 -175.0604 -169.1729 11.6571 -0.0320 0.1187

JOB |

Energies

Energy Value Units
SCF Done: -2020.43794277 Eh
Zero-point correction 0.292369 Eh
Thermal correction to Energy 0.316564 Eh
Thermal correction to Enthalpy 0.317508 Eh
Thermal correction to Gibbs Free Energy 0.236044 Eh
Sum of electronic and zero-point Energies -2020.145574 Eh
Sum of electronic and thermal Energies -2020.121379 Eh
Sum of electronic and thermal Enthalpies -2020.120435 Eh
Sum of electronic and thermal Free Energies -2020.201899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3504 8.2804 -0.0181 8.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6102 -160.1335 -169.1749 -2.5639 0.0347 -0.0366

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