GENERAL INFO

Title: 000225927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H24ClNO
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: -1555.49303323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0864 -0.5657 2.9021 3.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7065 -158.5656 -170.5238 -2.5736 11.1258 -6.4287

JOB |

Energies

Energy Value Units
SCF Done: -1555.49300551 Eh
Zero-point correction 0.416919 Eh
Thermal correction to Energy 0.442136 Eh
Thermal correction to Enthalpy 0.443080 Eh
Thermal correction to Gibbs Free Energy 0.358929 Eh
Sum of electronic and zero-point Energies -1555.076086 Eh
Sum of electronic and thermal Energies -1555.050870 Eh
Sum of electronic and thermal Enthalpies -1555.049926 Eh
Sum of electronic and thermal Free Energies -1555.134076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2048 1.0973 2.6515 3.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1821 -156.1134 -171.2343 -3.5349 -8.8571 4.5236

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