GENERAL INFO

Title: 000248412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23Cl2N3
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: -1896.91080175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8248 -2.3459 0.6535 3.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9462 -169.1671 -178.0616 13.6536 3.4963 9.2904

JOB |

Energies

Energy Value Units
SCF Done: -1896.91075678 Eh
Zero-point correction 0.394868 Eh
Thermal correction to Energy 0.419873 Eh
Thermal correction to Enthalpy 0.420817 Eh
Thermal correction to Gibbs Free Energy 0.334658 Eh
Sum of electronic and zero-point Energies -1896.515889 Eh
Sum of electronic and thermal Energies -1896.490883 Eh
Sum of electronic and thermal Enthalpies -1896.489939 Eh
Sum of electronic and thermal Free Energies -1896.576099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6706 -2.4058 -0.8240 3.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1163 -179.2222 -165.3617 11.7854 11.8864 9.6094

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