GENERAL INFO

Title: 000251849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15Cl2N
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: -1782.74803725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.7885 -0.0012 3.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4821 -134.4644 -163.2380 0.0034 0.1086 0.0116

JOB |

Energies

Energy Value Units
SCF Done: -1782.74803749 Eh
Zero-point correction 0.292059 Eh
Thermal correction to Energy 0.313012 Eh
Thermal correction to Enthalpy 0.313956 Eh
Thermal correction to Gibbs Free Energy 0.237408 Eh
Sum of electronic and zero-point Energies -1782.455979 Eh
Sum of electronic and thermal Energies -1782.435026 Eh
Sum of electronic and thermal Enthalpies -1782.434082 Eh
Sum of electronic and thermal Free Energies -1782.510630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7885 0.0001 3.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4843 -131.7291 -163.2360 0.0000 -0.0314 -0.0011

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