GENERAL INFO

Title: 000059438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Cl 4 N 5
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: -2885.78917307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4559 5.1191 -8.0495 9.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.7615 -201.3044 -183.3383 9.0261 3.9868 -2.1475

JOB |

Energies

Energy Value Units
SCF Done: -2885.78913450 Eh
Zero-point correction 0.356403 Eh
Thermal correction to Energy 0.383390 Eh
Thermal correction to Enthalpy 0.384334 Eh
Thermal correction to Gibbs Free Energy 0.292869 Eh
Sum of electronic and zero-point Energies -2885.432732 Eh
Sum of electronic and thermal Energies -2885.405745 Eh
Sum of electronic and thermal Enthalpies -2885.404800 Eh
Sum of electronic and thermal Free Energies -2885.496266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9780 5.8500 -7.4146 9.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.0098 -197.6351 -181.4859 9.6347 0.4268 -6.0313

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