GENERAL INFO

Title: 000056612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 2 N 3 O 2
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: -1738.03071874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3955 -1.6001 -2.2754 3.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5367 -148.7690 -129.0113 -10.0910 -0.0545 9.6599

JOB |

Energies

Energy Value Units
SCF Done: -1738.03071478 Eh
Zero-point correction 0.268909 Eh
Thermal correction to Energy 0.288464 Eh
Thermal correction to Enthalpy 0.289409 Eh
Thermal correction to Gibbs Free Energy 0.215914 Eh
Sum of electronic and zero-point Energies -1737.761806 Eh
Sum of electronic and thermal Energies -1737.742250 Eh
Sum of electronic and thermal Enthalpies -1737.741306 Eh
Sum of electronic and thermal Free Energies -1737.814801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2822 -1.4470 -2.4392 3.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5392 -150.7942 -127.0805 -10.3178 -2.7218 8.0630

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