GENERAL INFO

Title: 000002794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 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: -2179.34738086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6502 1.2862 -0.0956 5.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6183 -197.7609 -203.9090 11.7643 1.1001 3.5578

JOB |

Energies

Energy Value Units
SCF Done: -2179.34737338 Eh
Zero-point correction 0.420797 Eh
Thermal correction to Energy 0.449591 Eh
Thermal correction to Enthalpy 0.450536 Eh
Thermal correction to Gibbs Free Energy 0.357999 Eh
Sum of electronic and zero-point Energies -2178.926576 Eh
Sum of electronic and thermal Energies -2178.897782 Eh
Sum of electronic and thermal Enthalpies -2178.896838 Eh
Sum of electronic and thermal Free Energies -2178.989375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6854 -1.1232 0.0720 5.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6840 -197.3677 -204.0359 -11.9186 -0.8555 3.4345

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