GENERAL INFO

Title: 000224603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClN3
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: -1165.16447367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7612 5.6864 -0.9919 6.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4542 -121.0402 -115.0076 13.2913 -1.0365 -0.8595

JOB |

Energies

Energy Value Units
SCF Done: -1165.16444678 Eh
Zero-point correction 0.249413 Eh
Thermal correction to Energy 0.266717 Eh
Thermal correction to Enthalpy 0.267661 Eh
Thermal correction to Gibbs Free Energy 0.202223 Eh
Sum of electronic and zero-point Energies -1164.915034 Eh
Sum of electronic and thermal Energies -1164.897730 Eh
Sum of electronic and thermal Enthalpies -1164.896786 Eh
Sum of electronic and thermal Free Energies -1164.962224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6247 -5.7721 -0.8608 6.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7197 -122.9329 -115.0340 14.0756 0.5011 1.4040

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