GENERAL INFO

Title: 000068790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 2 N 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: -1776.75755745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2365 -2.3555 0.8427 3.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3532 -157.0507 -139.8314 -16.8407 -0.1350 3.9404

JOB |

Energies

Energy Value Units
SCF Done: -1776.75756189 Eh
Zero-point correction 0.264537 Eh
Thermal correction to Energy 0.283700 Eh
Thermal correction to Enthalpy 0.284644 Eh
Thermal correction to Gibbs Free Energy 0.216112 Eh
Sum of electronic and zero-point Energies -1776.493025 Eh
Sum of electronic and thermal Energies -1776.473862 Eh
Sum of electronic and thermal Enthalpies -1776.472918 Eh
Sum of electronic and thermal Free Energies -1776.541450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3960 1.9847 -1.2565 3.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1500 -153.4606 -141.1544 19.0238 -2.5951 6.7771

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