GENERAL INFO

Title: 000286052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27ClN4O3
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: -1833.52750657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1849 1.2188 1.1715 12.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1522 -198.7120 -198.3355 3.1051 6.1925 -1.0033

JOB |

Energies

Energy Value Units
SCF Done: -1833.52743552 Eh
Zero-point correction 0.472653 Eh
Thermal correction to Energy 0.500707 Eh
Thermal correction to Enthalpy 0.501651 Eh
Thermal correction to Gibbs Free Energy 0.411253 Eh
Sum of electronic and zero-point Energies -1833.054782 Eh
Sum of electronic and thermal Energies -1833.026729 Eh
Sum of electronic and thermal Enthalpies -1833.025785 Eh
Sum of electronic and thermal Free Energies -1833.116183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1868 1.6728 -0.2394 12.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.0703 -199.7861 -197.4489 -7.1031 4.0270 0.6606

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