GENERAL INFO

Title: 000035234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 2 N 5
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: -1810.07537119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6937 3.5946 0.0711 3.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4649 -152.1615 -151.0872 8.1659 6.1491 3.4803

JOB |

Energies

Energy Value Units
SCF Done: -1810.07535090 Eh
Zero-point correction 0.263571 Eh
Thermal correction to Energy 0.283039 Eh
Thermal correction to Enthalpy 0.283984 Eh
Thermal correction to Gibbs Free Energy 0.212786 Eh
Sum of electronic and zero-point Energies -1809.811780 Eh
Sum of electronic and thermal Energies -1809.792312 Eh
Sum of electronic and thermal Enthalpies -1809.791367 Eh
Sum of electronic and thermal Free Energies -1809.862564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.9733 0.0819 3.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5911 -152.6274 -151.1494 -0.0946 6.9667 0.5562

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