GENERAL INFO

Title: 000244513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21Cl4N5O2
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: -3037.32574401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6831 7.6439 3.8426 8.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4146 -210.5500 -214.7214 -0.8685 -4.8464 -2.8453

JOB |

Energies

Energy Value Units
SCF Done: -3037.32578550 Eh
Zero-point correction 0.389809 Eh
Thermal correction to Energy 0.420218 Eh
Thermal correction to Enthalpy 0.421162 Eh
Thermal correction to Gibbs Free Energy 0.320563 Eh
Sum of electronic and zero-point Energies -3036.935977 Eh
Sum of electronic and thermal Energies -3036.905568 Eh
Sum of electronic and thermal Enthalpies -3036.904623 Eh
Sum of electronic and thermal Free Energies -3037.005222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8383 -8.3949 -1.3634 8.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4459 -212.1318 -212.8071 2.2679 4.4593 -3.5478

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