GENERAL INFO

Title: 000248413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20Cl2N4O2
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: -2100.10640913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3997 0.3745 -0.4344 0.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8734 -181.9312 -173.8620 17.2193 -19.5209 -21.6268

JOB |

Energies

Energy Value Units
SCF Done: -2100.10637174 Eh
Zero-point correction 0.374403 Eh
Thermal correction to Energy 0.401187 Eh
Thermal correction to Enthalpy 0.402131 Eh
Thermal correction to Gibbs Free Energy 0.311816 Eh
Sum of electronic and zero-point Energies -2099.731969 Eh
Sum of electronic and thermal Energies -2099.705185 Eh
Sum of electronic and thermal Enthalpies -2099.704241 Eh
Sum of electronic and thermal Free Energies -2099.794555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4039 0.4887 0.2943 0.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7322 -168.7195 -187.5697 -22.4739 -13.8438 19.6213

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