GENERAL INFO

Title: 000177295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 Cl 2 N 4
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: -2065.19980054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9470 7.6922 1.1152 7.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.6400 -185.3752 -190.6491 6.0627 -8.6308 2.6351

JOB |

Energies

Energy Value Units
SCF Done: -2065.19981495 Eh
Zero-point correction 0.408115 Eh
Thermal correction to Energy 0.433803 Eh
Thermal correction to Enthalpy 0.434747 Eh
Thermal correction to Gibbs Free Energy 0.349749 Eh
Sum of electronic and zero-point Energies -2064.791700 Eh
Sum of electronic and thermal Energies -2064.766012 Eh
Sum of electronic and thermal Enthalpies -2064.765068 Eh
Sum of electronic and thermal Free Energies -2064.850066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9108 7.7090 -1.0267 7.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.9870 -186.2305 -191.4806 -5.6894 -11.0948 -2.3989

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