GENERAL INFO

Title: 000291950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27Cl2N7O
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: -2269.33071866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2344 2.2406 0.2777 7.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5884 -206.1106 -212.7822 5.8528 -9.0423 2.6689

JOB |

Energies

Energy Value Units
SCF Done: -2269.33064843 Eh
Zero-point correction 0.471754 Eh
Thermal correction to Energy 0.504635 Eh
Thermal correction to Enthalpy 0.505579 Eh
Thermal correction to Gibbs Free Energy 0.405346 Eh
Sum of electronic and zero-point Energies -2268.858894 Eh
Sum of electronic and thermal Energies -2268.826014 Eh
Sum of electronic and thermal Enthalpies -2268.825069 Eh
Sum of electronic and thermal Free Energies -2268.925303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4400 -5.2304 -0.6900 7.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9572 -205.1522 -214.8059 -8.3982 4.9600 -4.6006

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