GENERAL INFO

Title: 000102733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 2 N 4 O 3
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: -2057.41830979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2760 0.3832 0.7156 2.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4865 -170.6620 -173.9993 7.3296 5.1438 7.7597

JOB |

Energies

Energy Value Units
SCF Done: -2057.41830841 Eh
Zero-point correction 0.288424 Eh
Thermal correction to Energy 0.312600 Eh
Thermal correction to Enthalpy 0.313544 Eh
Thermal correction to Gibbs Free Energy 0.230649 Eh
Sum of electronic and zero-point Energies -2057.129884 Eh
Sum of electronic and thermal Energies -2057.105709 Eh
Sum of electronic and thermal Enthalpies -2057.104765 Eh
Sum of electronic and thermal Free Energies -2057.187659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2712 0.7895 0.2418 2.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3454 -163.9456 -179.5083 10.3772 -3.2685 1.9783

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