GENERAL INFO

Title: 000128260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 2 N 4 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: -1867.90600457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3597 3.7130 0.1075 4.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6751 -168.0203 -141.7436 -24.3940 -0.8471 4.3029

JOB |

Energies

Energy Value Units
SCF Done: -1867.90594080 Eh
Zero-point correction 0.255378 Eh
Thermal correction to Energy 0.275875 Eh
Thermal correction to Enthalpy 0.276819 Eh
Thermal correction to Gibbs Free Energy 0.205452 Eh
Sum of electronic and zero-point Energies -1867.650563 Eh
Sum of electronic and thermal Energies -1867.630066 Eh
Sum of electronic and thermal Enthalpies -1867.629122 Eh
Sum of electronic and thermal Free Energies -1867.700488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7173 3.4163 -0.5555 4.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4606 -162.9091 -143.8008 -27.5630 3.5047 8.5317

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