GENERAL INFO

Title: 000075648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -1076.59627328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2839 -0.2851 -0.3399 4.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3592 -103.4289 -105.4124 -7.4545 7.6582 -3.1620

JOB |

Energies

Energy Value Units
SCF Done: -1076.59627204 Eh
Zero-point correction 0.315124 Eh
Thermal correction to Energy 0.333973 Eh
Thermal correction to Enthalpy 0.334917 Eh
Thermal correction to Gibbs Free Energy 0.265494 Eh
Sum of electronic and zero-point Energies -1076.281149 Eh
Sum of electronic and thermal Energies -1076.262299 Eh
Sum of electronic and thermal Enthalpies -1076.261355 Eh
Sum of electronic and thermal Free Energies -1076.330779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2818 0.0185 -0.4593 4.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7902 -101.2337 -106.8762 -8.5057 -4.8274 2.4724

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