GENERAL INFO

Title: 000288286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10Cl2N4
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: -1791.61385815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9243 0.4412 0.1820 7.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8742 -139.7086 -146.2030 -9.3790 -2.9018 -3.7718

JOB |

Energies

Energy Value Units
SCF Done: -1791.61386823 Eh
Zero-point correction 0.230823 Eh
Thermal correction to Energy 0.248909 Eh
Thermal correction to Enthalpy 0.249853 Eh
Thermal correction to Gibbs Free Energy 0.182524 Eh
Sum of electronic and zero-point Energies -1791.383045 Eh
Sum of electronic and thermal Energies -1791.364959 Eh
Sum of electronic and thermal Enthalpies -1791.364015 Eh
Sum of electronic and thermal Free Energies -1791.431344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9356 0.2074 -0.0863 7.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0402 -139.2890 -145.9515 8.1999 -2.5270 3.7303

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