GENERAL INFO

Title: 000048346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -1021.31366042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5346 -2.2725 -0.7989 2.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3334 -110.3147 -93.9463 -8.2789 -0.9477 -2.2077

JOB |

Energies

Energy Value Units
SCF Done: -1021.31361114 Eh
Zero-point correction 0.300776 Eh
Thermal correction to Energy 0.317497 Eh
Thermal correction to Enthalpy 0.318441 Eh
Thermal correction to Gibbs Free Energy 0.252729 Eh
Sum of electronic and zero-point Energies -1021.012835 Eh
Sum of electronic and thermal Energies -1020.996114 Eh
Sum of electronic and thermal Enthalpies -1020.995170 Eh
Sum of electronic and thermal Free Energies -1021.060882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1462 1.6682 -0.8795 2.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3838 -104.5363 -94.3340 -7.8157 1.3371 2.6117

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