GENERAL INFO

Title: 000287399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H21ClN2O
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: -1608.39887298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9675 4.1383 -0.7525 7.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5330 -163.5823 -177.0479 -15.3854 0.0887 1.7435

JOB |

Energies

Energy Value Units
SCF Done: -1608.39892165 Eh
Zero-point correction 0.392566 Eh
Thermal correction to Energy 0.416818 Eh
Thermal correction to Enthalpy 0.417763 Eh
Thermal correction to Gibbs Free Energy 0.337707 Eh
Sum of electronic and zero-point Energies -1608.006355 Eh
Sum of electronic and thermal Energies -1607.982103 Eh
Sum of electronic and thermal Enthalpies -1607.981159 Eh
Sum of electronic and thermal Free Energies -1608.061214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3096 3.6580 -0.3602 7.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5078 -166.8744 -176.3809 -17.8836 -2.1827 2.5838

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