GENERAL INFO

Title: 000291951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25Cl2N7
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: -2040.76128266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7054 -5.8576 2.1342 7.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8509 -178.3353 -173.8949 9.3969 -17.0009 -10.1667

JOB |

Energies

Energy Value Units
SCF Done: -2040.76128207 Eh
Zero-point correction 0.423708 Eh
Thermal correction to Energy 0.452093 Eh
Thermal correction to Enthalpy 0.453037 Eh
Thermal correction to Gibbs Free Energy 0.359051 Eh
Sum of electronic and zero-point Energies -2040.337575 Eh
Sum of electronic and thermal Energies -2040.309189 Eh
Sum of electronic and thermal Enthalpies -2040.308245 Eh
Sum of electronic and thermal Free Energies -2040.402231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0870 5.9859 -0.2602 7.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3024 -164.5146 -183.4020 14.0720 10.8632 7.1777

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