GENERAL INFO

Title: 000055724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Cl 1 N 6
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: -1599.74941712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1938 7.1834 -0.2890 7.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1478 -176.3339 -170.9215 8.5208 -5.4503 4.8090

JOB |

Energies

Energy Value Units
SCF Done: -1599.74946858 Eh
Zero-point correction 0.386053 Eh
Thermal correction to Energy 0.410611 Eh
Thermal correction to Enthalpy 0.411555 Eh
Thermal correction to Gibbs Free Energy 0.329863 Eh
Sum of electronic and zero-point Energies -1599.363415 Eh
Sum of electronic and thermal Energies -1599.338858 Eh
Sum of electronic and thermal Enthalpies -1599.337914 Eh
Sum of electronic and thermal Free Energies -1599.419605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2504 -6.8113 -2.2674 7.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2144 -176.3969 -173.9005 6.6268 8.7732 -6.2469

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