GENERAL INFO

Title: 000282390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25Cl2N3O4
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: -2198.59396108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7746 2.9030 -2.0196 8.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.1079 -206.3723 -188.2827 8.7378 -13.6146 5.1998

JOB |

Energies

Energy Value Units
SCF Done: -2198.59389227 Eh
Zero-point correction 0.429812 Eh
Thermal correction to Energy 0.459980 Eh
Thermal correction to Enthalpy 0.460924 Eh
Thermal correction to Gibbs Free Energy 0.362005 Eh
Sum of electronic and zero-point Energies -2198.164081 Eh
Sum of electronic and thermal Energies -2198.133912 Eh
Sum of electronic and thermal Enthalpies -2198.132968 Eh
Sum of electronic and thermal Free Energies -2198.231887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7755 -3.3381 -1.1548 8.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.4150 -206.8475 -187.1695 13.5526 11.9329 1.0597

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