GENERAL INFO

Title: 000032354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 24 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: -2180.51041065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5238 3.9951 1.4896 4.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.9257 -201.7756 -201.3827 -16.7893 -6.3516 5.1711

JOB |

Energies

Energy Value Units
SCF Done: -2180.51037968 Eh
Zero-point correction 0.442672 Eh
Thermal correction to Energy 0.471427 Eh
Thermal correction to Enthalpy 0.472371 Eh
Thermal correction to Gibbs Free Energy 0.380018 Eh
Sum of electronic and zero-point Energies -2180.067708 Eh
Sum of electronic and thermal Energies -2180.038952 Eh
Sum of electronic and thermal Enthalpies -2180.038008 Eh
Sum of electronic and thermal Free Energies -2180.130361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7955 -3.9504 -1.2950 4.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8859 -200.7643 -201.7754 15.5373 4.9648 5.3408

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