GENERAL INFO

Title: 000245135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21Cl2N3
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: -1895.72063605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3369 -3.4307 1.5857 5.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5590 -167.8466 -165.4054 -12.8602 1.9876 -14.5636

JOB |

Energies

Energy Value Units
SCF Done: -1895.72059559 Eh
Zero-point correction 0.371137 Eh
Thermal correction to Energy 0.395359 Eh
Thermal correction to Enthalpy 0.396303 Eh
Thermal correction to Gibbs Free Energy 0.313336 Eh
Sum of electronic and zero-point Energies -1895.349459 Eh
Sum of electronic and thermal Energies -1895.325237 Eh
Sum of electronic and thermal Enthalpies -1895.324293 Eh
Sum of electronic and thermal Free Energies -1895.407260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3638 -3.5280 1.2852 5.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6438 -164.3335 -168.4545 -16.1139 1.6408 -14.2537

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