GENERAL INFO

Title: 000245264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2N4
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: -1600.12418721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0651 0.4768 1.9384 5.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6943 -115.3716 -116.2376 2.8870 8.0603 -4.4171

JOB |

Energies

Energy Value Units
SCF Done: -1600.12420301 Eh
Zero-point correction 0.180413 Eh
Thermal correction to Energy 0.194946 Eh
Thermal correction to Enthalpy 0.195890 Eh
Thermal correction to Gibbs Free Energy 0.136104 Eh
Sum of electronic and zero-point Energies -1599.943790 Eh
Sum of electronic and thermal Energies -1599.929257 Eh
Sum of electronic and thermal Enthalpies -1599.928313 Eh
Sum of electronic and thermal Free Energies -1599.988099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1424 -0.6217 1.6767 5.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4208 -115.1444 -115.3221 1.9279 -6.6477 4.0667

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