GENERAL INFO

Title: 000033499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 Cl 11 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: -5944.81710893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4312 0.0091 -0.0003 2.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.1383 -256.1004 -246.0394 -0.0206 0.0029 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -5944.81710889 Eh
Zero-point correction 0.122073 Eh
Thermal correction to Energy 0.151356 Eh
Thermal correction to Enthalpy 0.152300 Eh
Thermal correction to Gibbs Free Energy 0.055700 Eh
Sum of electronic and zero-point Energies -5944.695036 Eh
Sum of electronic and thermal Energies -5944.665753 Eh
Sum of electronic and thermal Enthalpies -5944.664808 Eh
Sum of electronic and thermal Free Energies -5944.761409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4312 -0.0005 0.0003 2.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.6079 -256.1003 -246.0394 0.0008 0.0031 0.0230

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