GENERAL INFO

Title: 000158725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 Cl 1 N 4 O 3
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: -1832.48013575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6402 4.0861 1.5129 4.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.1283 -180.1278 -190.0218 16.4892 10.1655 -3.0422

JOB |

Energies

Energy Value Units
SCF Done: -1832.48012889 Eh
Zero-point correction 0.450386 Eh
Thermal correction to Energy 0.479975 Eh
Thermal correction to Enthalpy 0.480919 Eh
Thermal correction to Gibbs Free Energy 0.388803 Eh
Sum of electronic and zero-point Energies -1832.029743 Eh
Sum of electronic and thermal Energies -1832.000154 Eh
Sum of electronic and thermal Enthalpies -1831.999210 Eh
Sum of electronic and thermal Free Energies -1832.091326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5993 4.3367 -0.5544 4.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5817 -182.5907 -187.4623 -18.8214 2.3871 2.3968

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