GENERAL INFO

Title: 000060310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 Cl 1 N 6 O 1
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: -1787.94623956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9238 -1.7783 -0.3427 2.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4948 -183.5346 -187.3013 35.2783 -8.5696 6.1447

JOB |

Energies

Energy Value Units
SCF Done: -1787.94623925 Eh
Zero-point correction 0.384268 Eh
Thermal correction to Energy 0.411372 Eh
Thermal correction to Enthalpy 0.412316 Eh
Thermal correction to Gibbs Free Energy 0.324179 Eh
Sum of electronic and zero-point Energies -1787.561971 Eh
Sum of electronic and thermal Energies -1787.534867 Eh
Sum of electronic and thermal Enthalpies -1787.533923 Eh
Sum of electronic and thermal Free Energies -1787.622060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0998 1.5987 0.1314 2.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8363 -189.1936 -188.5566 -30.2339 12.3241 6.4581

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