GENERAL INFO

Title: 000037517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 2 N 3 O 3
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: -1812.00775925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5955 -1.7552 -0.4236 3.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2042 -145.9090 -135.8807 6.8970 1.2720 -1.9085

JOB |

Energies

Energy Value Units
SCF Done: -1812.00773922 Eh
Zero-point correction 0.247299 Eh
Thermal correction to Energy 0.267764 Eh
Thermal correction to Enthalpy 0.268709 Eh
Thermal correction to Gibbs Free Energy 0.195369 Eh
Sum of electronic and zero-point Energies -1811.760440 Eh
Sum of electronic and thermal Energies -1811.739975 Eh
Sum of electronic and thermal Enthalpies -1811.739031 Eh
Sum of electronic and thermal Free Energies -1811.812371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5881 1.7336 0.5423 3.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5001 -146.2543 -136.0490 -7.0487 -1.6897 -2.3729

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