GENERAL INFO

Title: 000262513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21Cl2N3O3
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: -2044.94998572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4716 3.7119 0.1945 8.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1247 -181.9611 -165.1939 -25.4617 -6.1606 14.5633

JOB |

Energies

Energy Value Units
SCF Done: -2044.94995532 Eh
Zero-point correction 0.369582 Eh
Thermal correction to Energy 0.396802 Eh
Thermal correction to Enthalpy 0.397746 Eh
Thermal correction to Gibbs Free Energy 0.307309 Eh
Sum of electronic and zero-point Energies -2044.580373 Eh
Sum of electronic and thermal Energies -2044.553154 Eh
Sum of electronic and thermal Enthalpies -2044.552209 Eh
Sum of electronic and thermal Free Energies -2044.642647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4233 3.7336 0.7771 8.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4190 -176.8634 -171.0498 28.5351 0.8318 -17.8000

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