GENERAL INFO

Title: 000048350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 Cl 1 N 1
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: -1060.56978916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5488 -1.4157 1.3076 3.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2475 -108.3801 -102.5212 8.1015 -6.7398 2.9295

JOB |

Energies

Energy Value Units
SCF Done: -1060.56972762 Eh
Zero-point correction 0.327631 Eh
Thermal correction to Energy 0.346098 Eh
Thermal correction to Enthalpy 0.347042 Eh
Thermal correction to Gibbs Free Energy 0.277478 Eh
Sum of electronic and zero-point Energies -1060.242097 Eh
Sum of electronic and thermal Energies -1060.223630 Eh
Sum of electronic and thermal Enthalpies -1060.222686 Eh
Sum of electronic and thermal Free Energies -1060.292250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6780 1.6488 0.5667 3.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3941 -108.1222 -101.0455 8.5447 2.0322 0.7020

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