GENERAL INFO

Title: 000271523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171984
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: -1608.43392042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1443 -1.9359 1.7761 2.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6134 -187.9141 -166.8117 4.1217 2.3243 6.7574

JOB |

Energies

Energy Value Units
SCF Done: -1608.43394185 Eh
Zero-point correction 0.393418 Eh
Thermal correction to Energy 0.417015 Eh
Thermal correction to Enthalpy 0.417960 Eh
Thermal correction to Gibbs Free Energy 0.337545 Eh
Sum of electronic and zero-point Energies -1608.040524 Eh
Sum of electronic and thermal Energies -1608.016926 Eh
Sum of electronic and thermal Enthalpies -1608.015982 Eh
Sum of electronic and thermal Free Energies -1608.096397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0910 -2.0472 -1.6499 2.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8548 -187.4383 -165.9396 -4.1521 2.4854 -4.9785

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