GENERAL INFO

Title: 000286057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H29Cl2N3O
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: -2127.85306981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7376 3.0083 0.7780 8.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2154 -196.6682 -197.8658 3.9589 -7.3051 3.5383

JOB |

Energies

Energy Value Units
SCF Done: -2127.85291453 Eh
Zero-point correction 0.489013 Eh
Thermal correction to Energy 0.518240 Eh
Thermal correction to Enthalpy 0.519184 Eh
Thermal correction to Gibbs Free Energy 0.423851 Eh
Sum of electronic and zero-point Energies -2127.363902 Eh
Sum of electronic and thermal Energies -2127.334675 Eh
Sum of electronic and thermal Enthalpies -2127.333730 Eh
Sum of electronic and thermal Free Energies -2127.429063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5181 3.0976 1.8496 8.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1965 -194.6706 -202.5183 1.6662 -7.5564 -1.0756

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