GENERAL INFO

Title: 000161322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 1 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: -1111.06927875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0740 -0.6474 -2.5282 4.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8265 -100.8680 -99.0717 5.7985 0.8051 -6.4736

JOB |

Energies

Energy Value Units
SCF Done: -1111.06924380 Eh
Zero-point correction 0.256719 Eh
Thermal correction to Energy 0.272825 Eh
Thermal correction to Enthalpy 0.273769 Eh
Thermal correction to Gibbs Free Energy 0.210851 Eh
Sum of electronic and zero-point Energies -1110.812524 Eh
Sum of electronic and thermal Energies -1110.796419 Eh
Sum of electronic and thermal Enthalpies -1110.795475 Eh
Sum of electronic and thermal Free Energies -1110.858393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9915 -0.3915 2.7067 4.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0930 -97.8026 -101.2346 -5.2947 2.8613 5.8951

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