GENERAL INFO

Title: 000153925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 Cl 2 N 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: -1838.09258445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0445 0.8614 0.0659 0.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5457 -142.1047 -161.0220 2.2181 -1.7498 1.4086

JOB |

Energies

Energy Value Units
SCF Done: -1838.09258745 Eh
Zero-point correction 0.310880 Eh
Thermal correction to Energy 0.331318 Eh
Thermal correction to Enthalpy 0.332262 Eh
Thermal correction to Gibbs Free Energy 0.262173 Eh
Sum of electronic and zero-point Energies -1837.781708 Eh
Sum of electronic and thermal Energies -1837.761269 Eh
Sum of electronic and thermal Enthalpies -1837.760325 Eh
Sum of electronic and thermal Free Energies -1837.830415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0273 0.8625 -0.0591 0.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6189 -141.6784 -161.0380 -1.3759 -1.7836 -1.2634

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