GENERAL INFO

Title: 000148229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 2 N 2
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: -1569.23618509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -4.0738 -0.0144 4.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5426 -128.4677 -105.8352 0.0165 -2.7491 -0.0471

JOB |

Energies

Energy Value Units
SCF Done: -1569.23622783 Eh
Zero-point correction 0.224011 Eh
Thermal correction to Energy 0.240552 Eh
Thermal correction to Enthalpy 0.241496 Eh
Thermal correction to Gibbs Free Energy 0.175552 Eh
Sum of electronic and zero-point Energies -1569.012217 Eh
Sum of electronic and thermal Energies -1568.995676 Eh
Sum of electronic and thermal Enthalpies -1568.994732 Eh
Sum of electronic and thermal Free Energies -1569.060676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 0.0460 -4.0735 4.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2514 -106.1265 -125.6268 3.6693 0.0452 0.1887

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