GENERAL INFO

Title: 000236641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136242
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: -1600.12766158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2182 -1.6998 1.6711 6.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8140 -120.1717 -114.9570 2.4733 5.2539 -8.1277

JOB |

Energies

Energy Value Units
SCF Done: -1600.12766583 Eh
Zero-point correction 0.180080 Eh
Thermal correction to Energy 0.194679 Eh
Thermal correction to Enthalpy 0.195623 Eh
Thermal correction to Gibbs Free Energy 0.134536 Eh
Sum of electronic and zero-point Energies -1599.947586 Eh
Sum of electronic and thermal Energies -1599.932987 Eh
Sum of electronic and thermal Enthalpies -1599.932043 Eh
Sum of electronic and thermal Free Energies -1599.993130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3520 -1.0775 -1.6855 6.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7225 -122.5590 -112.2376 -4.8193 3.0435 7.3802

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