GENERAL INFO

Title: 000287270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13Cl2N3O
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: -1813.87310209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2211 1.1972 1.1705 2.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7419 -142.6767 -152.2542 5.5527 -1.6315 1.0656

JOB |

Energies

Energy Value Units
SCF Done: -1813.87311133 Eh
Zero-point correction 0.262204 Eh
Thermal correction to Energy 0.283369 Eh
Thermal correction to Enthalpy 0.284313 Eh
Thermal correction to Gibbs Free Energy 0.209787 Eh
Sum of electronic and zero-point Energies -1813.610907 Eh
Sum of electronic and thermal Energies -1813.589743 Eh
Sum of electronic and thermal Enthalpies -1813.588799 Eh
Sum of electronic and thermal Free Energies -1813.663325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2368 1.1304 1.2073 2.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6899 -142.2287 -151.9642 6.0022 -1.0335 2.0498

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