GENERAL INFO

Title: 000271517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171988
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: -1608.43429487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3847 2.1555 0.6783 3.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2335 -179.4267 -164.3374 -7.6713 3.8626 2.2765

JOB |

Energies

Energy Value Units
SCF Done: -1608.43423312 Eh
Zero-point correction 0.393408 Eh
Thermal correction to Energy 0.417022 Eh
Thermal correction to Enthalpy 0.417967 Eh
Thermal correction to Gibbs Free Energy 0.337231 Eh
Sum of electronic and zero-point Energies -1608.040825 Eh
Sum of electronic and thermal Energies -1608.017211 Eh
Sum of electronic and thermal Enthalpies -1608.016266 Eh
Sum of electronic and thermal Free Energies -1608.097002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6077 1.8633 0.7226 3.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1295 -177.4311 -164.2565 -4.1835 3.8058 1.7147

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