GENERAL INFO

Title: 000258496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21Cl2N3O2
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: -1741.56205590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0404 -0.6401 1.7310 2.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4833 -149.7354 -135.0468 16.2912 4.7866 -2.9536

JOB |

Energies

Energy Value Units
SCF Done: -1741.56197437 Eh
Zero-point correction 0.336514 Eh
Thermal correction to Energy 0.356638 Eh
Thermal correction to Enthalpy 0.357583 Eh
Thermal correction to Gibbs Free Energy 0.285715 Eh
Sum of electronic and zero-point Energies -1741.225460 Eh
Sum of electronic and thermal Energies -1741.205336 Eh
Sum of electronic and thermal Enthalpies -1741.204392 Eh
Sum of electronic and thermal Free Energies -1741.276260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0305 0.7577 -1.6882 2.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3810 -146.9694 -135.1464 -17.1211 -7.4845 -3.7901

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