GENERAL INFO

Title: 000179082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 3 N 3 O 1
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: -2119.76435846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5396 0.8776 -2.8630 3.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7114 -133.9704 -141.3248 -10.2640 9.6392 5.8148

JOB |

Energies

Energy Value Units
SCF Done: -2119.76432494 Eh
Zero-point correction 0.206366 Eh
Thermal correction to Energy 0.224372 Eh
Thermal correction to Enthalpy 0.225316 Eh
Thermal correction to Gibbs Free Energy 0.156925 Eh
Sum of electronic and zero-point Energies -2119.557959 Eh
Sum of electronic and thermal Energies -2119.539953 Eh
Sum of electronic and thermal Enthalpies -2119.539009 Eh
Sum of electronic and thermal Free Energies -2119.607400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5693 -1.9773 -2.2419 3.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5662 -132.5245 -141.5896 3.9235 14.3866 -4.7520

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