GENERAL INFO

Title: 000286045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27Cl2N3O
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: -2088.59896003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9465 2.1871 1.8423 8.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6110 -192.9652 -189.6615 6.9604 -5.9567 1.8623

JOB |

Energies

Energy Value Units
SCF Done: -2088.59876074 Eh
Zero-point correction 0.461780 Eh
Thermal correction to Energy 0.489281 Eh
Thermal correction to Enthalpy 0.490225 Eh
Thermal correction to Gibbs Free Energy 0.400353 Eh
Sum of electronic and zero-point Energies -2088.136980 Eh
Sum of electronic and thermal Energies -2088.109480 Eh
Sum of electronic and thermal Enthalpies -2088.108535 Eh
Sum of electronic and thermal Free Energies -2088.198408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7510 2.6427 2.0666 8.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1015 -189.4395 -195.8134 3.3803 -7.8612 -0.2612

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