GENERAL INFO

Title: 000224873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29Cl2N3
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: -2014.65688713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4550 -2.5826 -1.1448 8.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0937 -192.0966 -183.6946 -3.6278 2.6761 3.8465

JOB |

Energies

Energy Value Units
SCF Done: -2014.65698938 Eh
Zero-point correction 0.476120 Eh
Thermal correction to Energy 0.505605 Eh
Thermal correction to Enthalpy 0.506549 Eh
Thermal correction to Gibbs Free Energy 0.410155 Eh
Sum of electronic and zero-point Energies -2014.180870 Eh
Sum of electronic and thermal Energies -2014.151384 Eh
Sum of electronic and thermal Enthalpies -2014.150440 Eh
Sum of electronic and thermal Free Energies -2014.246835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8026 -0.8055 1.1540 8.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.7111 -194.0711 -183.3420 10.2166 1.2359 -4.3009

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