GENERAL INFO

Title: 000210914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17Cl2N3O
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: -1778.21118992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3171 -1.4806 0.4474 1.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7532 -162.2545 -145.2426 -3.2388 -7.7508 0.9193

JOB |

Energies

Energy Value Units
SCF Done: -1778.21120880 Eh
Zero-point correction 0.303612 Eh
Thermal correction to Energy 0.324724 Eh
Thermal correction to Enthalpy 0.325668 Eh
Thermal correction to Gibbs Free Energy 0.249000 Eh
Sum of electronic and zero-point Energies -1777.907597 Eh
Sum of electronic and thermal Energies -1777.886485 Eh
Sum of electronic and thermal Enthalpies -1777.885541 Eh
Sum of electronic and thermal Free Energies -1777.962208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3304 -1.4865 -0.4177 1.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3048 -162.2169 -145.2284 2.1385 -8.1179 -0.6602

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