GENERAL INFO

Title: 000286048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178873
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: -2088.60485175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2693 1.6732 1.6014 7.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9222 -196.2047 -191.1774 14.2950 3.2920 1.1392

JOB |

Energies

Energy Value Units
SCF Done: -2088.60493102 Eh
Zero-point correction 0.462000 Eh
Thermal correction to Energy 0.489561 Eh
Thermal correction to Enthalpy 0.490505 Eh
Thermal correction to Gibbs Free Energy 0.399209 Eh
Sum of electronic and zero-point Energies -2088.142931 Eh
Sum of electronic and thermal Energies -2088.115370 Eh
Sum of electronic and thermal Enthalpies -2088.114426 Eh
Sum of electronic and thermal Free Energies -2088.205722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2815 2.2024 0.5864 7.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8829 -192.6420 -195.9351 -12.9604 -6.6120 -3.2781

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