GENERAL INFO

Title: 000292753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27Cl2N5O
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: -2159.93137108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2267 -6.5300 -1.3392 7.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7017 -199.2638 -184.4613 7.1628 -14.6717 9.1761

JOB |

Energies

Energy Value Units
SCF Done: -2159.93139061 Eh
Zero-point correction 0.461040 Eh
Thermal correction to Energy 0.492803 Eh
Thermal correction to Enthalpy 0.493747 Eh
Thermal correction to Gibbs Free Energy 0.394273 Eh
Sum of electronic and zero-point Energies -2159.470350 Eh
Sum of electronic and thermal Energies -2159.438587 Eh
Sum of electronic and thermal Enthalpies -2159.437643 Eh
Sum of electronic and thermal Free Energies -2159.537117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6249 2.2722 -0.5817 7.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1810 -179.6225 -193.2180 8.5108 16.0668 1.2938

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