GENERAL INFO

Title: 000034933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 Cl 1 N 5
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: -1618.29765224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7391 -4.0823 -0.0596 4.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3955 -178.6329 -181.2076 10.6468 -6.0938 0.7063

JOB |

Energies

Energy Value Units
SCF Done: -1618.29759313 Eh
Zero-point correction 0.338840 Eh
Thermal correction to Energy 0.361199 Eh
Thermal correction to Enthalpy 0.362143 Eh
Thermal correction to Gibbs Free Energy 0.285043 Eh
Sum of electronic and zero-point Energies -1617.958753 Eh
Sum of electronic and thermal Energies -1617.936395 Eh
Sum of electronic and thermal Enthalpies -1617.935450 Eh
Sum of electronic and thermal Free Energies -1618.012550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0750 -4.0068 0.0628 4.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1205 -174.5223 -181.3254 -12.9936 -5.6956 -0.3301

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