GENERAL INFO

Title: 000035032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -2096.50597256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8195 -0.6369 2.6219 3.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9243 -179.5826 -175.6527 -11.2164 5.3517 -0.2200

JOB |

Energies

Energy Value Units
SCF Done: -2096.50598246 Eh
Zero-point correction 0.305701 Eh
Thermal correction to Energy 0.330033 Eh
Thermal correction to Enthalpy 0.330978 Eh
Thermal correction to Gibbs Free Energy 0.246911 Eh
Sum of electronic and zero-point Energies -2096.200281 Eh
Sum of electronic and thermal Energies -2096.175949 Eh
Sum of electronic and thermal Enthalpies -2096.175005 Eh
Sum of electronic and thermal Free Energies -2096.259071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7495 0.6216 -2.6993 3.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3149 -179.3057 -174.3764 11.5563 -6.6178 -0.5623

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