GENERAL INFO

Title: 000063921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 18 Cl 2 N 4 O 1
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: -2252.12411157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1966 -0.5782 -0.4311 0.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6531 -209.2274 -185.2501 -11.3364 9.3138 15.4639

JOB |

Energies

Energy Value Units
SCF Done: -2252.12410736 Eh
Zero-point correction 0.380911 Eh
Thermal correction to Energy 0.409393 Eh
Thermal correction to Enthalpy 0.410337 Eh
Thermal correction to Gibbs Free Energy 0.318143 Eh
Sum of electronic and zero-point Energies -2251.743197 Eh
Sum of electronic and thermal Energies -2251.714715 Eh
Sum of electronic and thermal Enthalpies -2251.713771 Eh
Sum of electronic and thermal Free Energies -2251.805964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0855 -0.6926 0.2661 0.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3602 -197.2214 -195.0606 5.0463 15.0989 -17.4542

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