GENERAL INFO

Title: 000290844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClN
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: -1055.80391035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9521 -0.3812 0.6027 2.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6977 -100.7997 -93.6289 0.5024 6.8246 -2.3536

JOB |

Energies

Energy Value Units
SCF Done: -1055.80387737 Eh
Zero-point correction 0.240563 Eh
Thermal correction to Energy 0.255127 Eh
Thermal correction to Enthalpy 0.256071 Eh
Thermal correction to Gibbs Free Energy 0.197390 Eh
Sum of electronic and zero-point Energies -1055.563314 Eh
Sum of electronic and thermal Energies -1055.548750 Eh
Sum of electronic and thermal Enthalpies -1055.547806 Eh
Sum of electronic and thermal Free Energies -1055.606488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9567 -0.6646 0.2169 2.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6282 -92.7903 -100.9967 7.0054 1.0109 -1.3769

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