GENERAL INFO

Title: 000224527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22ClN
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: -1060.58315402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1795 -1.2596 -0.0103 5.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7830 -98.7685 -109.4693 -6.2630 -0.0391 0.1398

JOB |

Energies

Energy Value Units
SCF Done: -1060.58314497 Eh
Zero-point correction 0.328097 Eh
Thermal correction to Energy 0.346731 Eh
Thermal correction to Enthalpy 0.347675 Eh
Thermal correction to Gibbs Free Energy 0.278362 Eh
Sum of electronic and zero-point Energies -1060.255047 Eh
Sum of electronic and thermal Energies -1060.236414 Eh
Sum of electronic and thermal Enthalpies -1060.235470 Eh
Sum of electronic and thermal Free Energies -1060.304783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1999 1.1734 -0.0022 5.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9853 -98.4395 -109.4709 -5.0977 0.0045 -0.0447

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