GENERAL INFO

Title: 000215466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127382
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: -1791.54749046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1522 1.0276 -0.4468 6.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7498 -168.2564 -139.1241 -4.6291 5.6883 -4.1766

JOB |

Energies

Energy Value Units
SCF Done: -1791.54749064 Eh
Zero-point correction 0.224316 Eh
Thermal correction to Energy 0.245408 Eh
Thermal correction to Enthalpy 0.246352 Eh
Thermal correction to Gibbs Free Energy 0.173567 Eh
Sum of electronic and zero-point Energies -1791.323174 Eh
Sum of electronic and thermal Energies -1791.302083 Eh
Sum of electronic and thermal Enthalpies -1791.301139 Eh
Sum of electronic and thermal Free Energies -1791.373924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0356 1.6132 0.2880 6.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6760 -169.4715 -137.1646 -2.0658 2.9593 0.1948

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