GENERAL INFO

Title: 000222938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27Cl2N3
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: -1975.40969452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8881 -0.9917 -4.3726 7.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5468 -190.2236 -176.7324 -15.7495 7.4146 -1.8522

JOB |

Energies

Energy Value Units
SCF Done: -1975.40954221 Eh
Zero-point correction 0.448678 Eh
Thermal correction to Energy 0.475702 Eh
Thermal correction to Enthalpy 0.476646 Eh
Thermal correction to Gibbs Free Energy 0.387609 Eh
Sum of electronic and zero-point Energies -1974.960864 Eh
Sum of electronic and thermal Energies -1974.933840 Eh
Sum of electronic and thermal Enthalpies -1974.932896 Eh
Sum of electronic and thermal Free Energies -1975.021933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6426 0.0530 -3.2624 7.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2961 -192.6012 -174.0345 -17.8293 0.6379 -5.2056

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