GENERAL INFO

Title: 000291952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23Cl2N7
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: -2001.52047268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3256 -4.6551 2.7008 6.3265

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2176 -169.0966 -167.5161 31.5250 -21.0915 -7.2817

JOB |

Energies

Energy Value Units
SCF Done: -2001.52043781 Eh
Zero-point correction 0.397714 Eh
Thermal correction to Energy 0.423955 Eh
Thermal correction to Enthalpy 0.424899 Eh
Thermal correction to Gibbs Free Energy 0.337867 Eh
Sum of electronic and zero-point Energies -2001.122723 Eh
Sum of electronic and thermal Energies -2001.096483 Eh
Sum of electronic and thermal Enthalpies -2001.095539 Eh
Sum of electronic and thermal Free Energies -2001.182571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9202 4.8089 1.2333 6.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7396 -150.8146 -173.5282 35.9290 7.5170 4.9084

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