GENERAL INFO

Title: 000265965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19Cl2N7
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: -1884.98179002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8883 -1.0509 -0.1736 1.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2313 -145.1655 -154.9986 0.7041 -2.2046 19.3566

JOB |

Energies

Energy Value Units
SCF Done: -1884.98178415 Eh
Zero-point correction 0.336662 Eh
Thermal correction to Energy 0.360513 Eh
Thermal correction to Enthalpy 0.361458 Eh
Thermal correction to Gibbs Free Energy 0.279957 Eh
Sum of electronic and zero-point Energies -1884.645122 Eh
Sum of electronic and thermal Energies -1884.621271 Eh
Sum of electronic and thermal Enthalpies -1884.620327 Eh
Sum of electronic and thermal Free Energies -1884.701827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8881 -1.0632 -0.0759 1.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5430 -141.4382 -158.6129 1.3065 -2.2644 18.0567

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