GENERAL INFO

Title: 000223170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132196
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: -2014.65863202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7904 -2.5955 3.4779 6.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2856 -195.4650 -183.6821 17.5617 2.3653 -8.1996

JOB |

Energies

Energy Value Units
SCF Done: -2014.65850757 Eh
Zero-point correction 0.476545 Eh
Thermal correction to Energy 0.505860 Eh
Thermal correction to Enthalpy 0.506804 Eh
Thermal correction to Gibbs Free Energy 0.409479 Eh
Sum of electronic and zero-point Energies -2014.181962 Eh
Sum of electronic and thermal Energies -2014.152648 Eh
Sum of electronic and thermal Enthalpies -2014.151704 Eh
Sum of electronic and thermal Free Energies -2014.249029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5568 2.2244 -2.4432 6.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0755 -186.8400 -177.1387 -4.7806 8.5107 3.1483

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