GENERAL INFO

Title: 000104073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 2 N 4 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: -1868.05744251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7072 4.0704 -0.3507 12.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8362 -145.8122 -148.3842 18.7295 -1.4770 -1.8951

JOB |

Energies

Energy Value Units
SCF Done: -1868.05745309 Eh
Zero-point correction 0.269635 Eh
Thermal correction to Energy 0.291415 Eh
Thermal correction to Enthalpy 0.292359 Eh
Thermal correction to Gibbs Free Energy 0.214144 Eh
Sum of electronic and zero-point Energies -1867.787818 Eh
Sum of electronic and thermal Energies -1867.766038 Eh
Sum of electronic and thermal Enthalpies -1867.765094 Eh
Sum of electronic and thermal Free Energies -1867.843309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6325 -4.2941 0.0481 12.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2366 -142.5160 -148.5257 -20.2448 1.0636 -1.4583

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