GENERAL INFO

Title: 000036650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 19 Cl 1 N 6 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: -1939.23347660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5765 -1.4263 0.0696 1.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5448 -226.0836 -210.6340 -8.2380 37.4795 -3.3488

JOB |

Energies

Energy Value Units
SCF Done: -1939.23348182 Eh
Zero-point correction 0.401730 Eh
Thermal correction to Energy 0.431107 Eh
Thermal correction to Enthalpy 0.432051 Eh
Thermal correction to Gibbs Free Energy 0.335511 Eh
Sum of electronic and zero-point Energies -1938.831752 Eh
Sum of electronic and thermal Energies -1938.802375 Eh
Sum of electronic and thermal Enthalpies -1938.801430 Eh
Sum of electronic and thermal Free Energies -1938.897971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5811 -1.4256 0.0406 1.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6850 -225.4529 -211.6687 -9.3202 36.5305 -3.7671

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