GENERAL INFO

Title: 000280511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N4
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: -1638.20440215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7227 -1.7268 -0.1375 4.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0125 -116.0605 -126.8804 -22.5964 -1.7755 0.4885

JOB |

Energies

Energy Value Units
SCF Done: -1638.20434838 Eh
Zero-point correction 0.185234 Eh
Thermal correction to Energy 0.200848 Eh
Thermal correction to Enthalpy 0.201792 Eh
Thermal correction to Gibbs Free Energy 0.139864 Eh
Sum of electronic and zero-point Energies -1638.019115 Eh
Sum of electronic and thermal Energies -1638.003501 Eh
Sum of electronic and thermal Enthalpies -1638.002556 Eh
Sum of electronic and thermal Free Energies -1638.064484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5560 2.0529 0.0105 4.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5862 -111.4520 -126.8856 24.0619 0.1001 -0.2669

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