GENERAL INFO

Title: 000197542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 23 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: -1905.40325776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3339 5.1352 -0.0348 5.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4964 -202.3705 -217.7493 1.1898 0.9082 6.0477

JOB |

Energies

Energy Value Units
SCF Done: -1905.40320904 Eh
Zero-point correction 0.454050 Eh
Thermal correction to Energy 0.483673 Eh
Thermal correction to Enthalpy 0.484617 Eh
Thermal correction to Gibbs Free Energy 0.387367 Eh
Sum of electronic and zero-point Energies -1904.949159 Eh
Sum of electronic and thermal Energies -1904.919536 Eh
Sum of electronic and thermal Enthalpies -1904.918592 Eh
Sum of electronic and thermal Free Energies -1905.015842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5410 -4.4317 -1.4321 5.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1738 -203.2276 -212.5852 -7.5505 0.9430 10.4310

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