GENERAL INFO

Title: 000129272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 Cl 2 N 4 O 3
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: -2292.92792841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1117 2.0015 0.8579 3.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0515 -230.6995 -202.3603 1.3484 -14.0853 -0.8285

JOB |

Energies

Energy Value Units
SCF Done: -2292.92785999 Eh
Zero-point correction 0.463444 Eh
Thermal correction to Energy 0.493605 Eh
Thermal correction to Enthalpy 0.494549 Eh
Thermal correction to Gibbs Free Energy 0.397265 Eh
Sum of electronic and zero-point Energies -2292.464416 Eh
Sum of electronic and thermal Energies -2292.434255 Eh
Sum of electronic and thermal Enthalpies -2292.433311 Eh
Sum of electronic and thermal Free Energies -2292.530595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0934 -2.0026 -0.8983 3.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3866 -231.0398 -201.5846 -3.4496 14.0520 -2.2494

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