GENERAL INFO

Title: 000019445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 2 N 4
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: -1753.44207986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8490 2.6975 -2.0898 3.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9675 -159.3601 -137.1585 -8.9074 -9.9720 -2.4144

JOB |

Energies

Energy Value Units
SCF Done: -1753.44209955 Eh
Zero-point correction 0.219145 Eh
Thermal correction to Energy 0.239306 Eh
Thermal correction to Enthalpy 0.240250 Eh
Thermal correction to Gibbs Free Energy 0.165787 Eh
Sum of electronic and zero-point Energies -1753.222955 Eh
Sum of electronic and thermal Energies -1753.202794 Eh
Sum of electronic and thermal Enthalpies -1753.201850 Eh
Sum of electronic and thermal Free Energies -1753.276313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7299 -1.8809 -2.8796 3.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1394 -159.7153 -137.5309 -11.4279 6.5703 -6.0224

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