GENERAL INFO

Title: 000076786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 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: -1388.21574282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6333 -1.6336 1.3508 2.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4129 -148.6601 -151.6052 1.1909 13.0727 1.2237

JOB |

Energies

Energy Value Units
SCF Done: -1388.21571643 Eh
Zero-point correction 0.501223 Eh
Thermal correction to Energy 0.525529 Eh
Thermal correction to Enthalpy 0.526473 Eh
Thermal correction to Gibbs Free Energy 0.443734 Eh
Sum of electronic and zero-point Energies -1387.714494 Eh
Sum of electronic and thermal Energies -1387.690188 Eh
Sum of electronic and thermal Enthalpies -1387.689243 Eh
Sum of electronic and thermal Free Energies -1387.771982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6428 1.6875 1.2781 2.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4845 -148.5990 -151.2223 0.5751 -13.2640 -1.3160

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