GENERAL INFO

Title: 000131736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 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: -1775.55673499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1808 -0.7299 -2.0898 3.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3885 -152.5257 -140.6583 14.0562 1.5794 -1.9667

JOB |

Energies

Energy Value Units
SCF Done: -1775.55667082 Eh
Zero-point correction 0.242762 Eh
Thermal correction to Energy 0.260883 Eh
Thermal correction to Enthalpy 0.261827 Eh
Thermal correction to Gibbs Free Energy 0.195306 Eh
Sum of electronic and zero-point Energies -1775.313909 Eh
Sum of electronic and thermal Energies -1775.295788 Eh
Sum of electronic and thermal Enthalpies -1775.294844 Eh
Sum of electronic and thermal Free Energies -1775.361364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0607 -0.0673 -2.3237 3.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4488 -146.4997 -142.0108 15.4317 -5.2236 4.9428

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