GENERAL INFO

Title: 000244364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21Cl2N3O
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: -1970.86285129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7738 -0.0158 0.5514 2.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5569 -186.6475 -180.0299 3.8415 4.5543 -7.3815

JOB |

Energies

Energy Value Units
SCF Done: -1970.86283025 Eh
Zero-point correction 0.374540 Eh
Thermal correction to Energy 0.401137 Eh
Thermal correction to Enthalpy 0.402081 Eh
Thermal correction to Gibbs Free Energy 0.312795 Eh
Sum of electronic and zero-point Energies -1970.488291 Eh
Sum of electronic and thermal Energies -1970.461693 Eh
Sum of electronic and thermal Enthalpies -1970.460749 Eh
Sum of electronic and thermal Free Energies -1970.550035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7719 -0.1379 0.5438 2.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6627 -190.9982 -175.8149 4.5316 -2.4948 3.1241

Report data Creative Commons License
This HTML file Creative Commons License