GENERAL INFO

Title: 000264707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Cl2N2O3
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: -1759.07168205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8756 -0.4060 1.8703 2.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1870 -147.9059 -126.4528 -11.9392 11.6314 0.6892

JOB |

Energies

Energy Value Units
SCF Done: -1759.07166556 Eh
Zero-point correction 0.277690 Eh
Thermal correction to Energy 0.298443 Eh
Thermal correction to Enthalpy 0.299387 Eh
Thermal correction to Gibbs Free Energy 0.222127 Eh
Sum of electronic and zero-point Energies -1758.793976 Eh
Sum of electronic and thermal Energies -1758.773223 Eh
Sum of electronic and thermal Enthalpies -1758.772279 Eh
Sum of electronic and thermal Free Energies -1758.849539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8844 -0.0192 1.9100 2.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3007 -145.6039 -127.1340 -10.6446 -12.5962 -4.1783

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