GENERAL INFO

Title: 000273378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29Cl2N7O
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: -2156.34774368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1255 3.4110 2.3940 7.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2825 -192.5187 -181.3095 19.1886 39.0860 10.2326

JOB |

Energies

Energy Value Units
SCF Done: -2156.34768740 Eh
Zero-point correction 0.474863 Eh
Thermal correction to Energy 0.507492 Eh
Thermal correction to Enthalpy 0.508436 Eh
Thermal correction to Gibbs Free Energy 0.406344 Eh
Sum of electronic and zero-point Energies -2155.872824 Eh
Sum of electronic and thermal Energies -2155.840195 Eh
Sum of electronic and thermal Enthalpies -2155.839251 Eh
Sum of electronic and thermal Free Energies -2155.941343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4028 3.5797 -1.0348 7.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1805 -168.3745 -198.3241 38.2309 10.1129 2.6472

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