GENERAL INFO

Title: 000283217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15Cl2N3
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: -1777.92674988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5368 1.7769 0.2296 1.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9225 -166.4382 -137.7953 0.2637 -4.9835 5.4646

JOB |

Energies

Energy Value Units
SCF Done: -1777.92670802 Eh
Zero-point correction 0.286462 Eh
Thermal correction to Energy 0.306796 Eh
Thermal correction to Enthalpy 0.307740 Eh
Thermal correction to Gibbs Free Energy 0.232796 Eh
Sum of electronic and zero-point Energies -1777.640246 Eh
Sum of electronic and thermal Energies -1777.619912 Eh
Sum of electronic and thermal Enthalpies -1777.618968 Eh
Sum of electronic and thermal Free Energies -1777.693912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4976 1.7523 -0.4261 1.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4106 -170.2105 -137.7341 -4.7538 -5.4767 -5.5826

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