GENERAL INFO

Title: 000133362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 Cl 3 N 3 O 1
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: -2548.00408128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7407 4.7903 1.2433 5.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.3722 -193.6357 -204.6750 29.8734 9.8430 -2.9670

JOB |

Energies

Energy Value Units
SCF Done: -2548.00411482 Eh
Zero-point correction 0.450859 Eh
Thermal correction to Energy 0.480077 Eh
Thermal correction to Enthalpy 0.481021 Eh
Thermal correction to Gibbs Free Energy 0.387064 Eh
Sum of electronic and zero-point Energies -2547.553256 Eh
Sum of electronic and thermal Energies -2547.524038 Eh
Sum of electronic and thermal Enthalpies -2547.523094 Eh
Sum of electronic and thermal Free Energies -2547.617051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3238 -4.6785 1.1804 5.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.8573 -187.4047 -204.2565 26.5525 -9.5130 1.4976

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