GENERAL INFO

Title: 000007606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36 Cl 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1795.07092443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3963 -1.1510 1.7561 16.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8440 -142.0289 -151.3368 -5.2360 3.3495 -7.0065

JOB |

Energies

Energy Value Units
SCF Done: -1795.07074319 Eh
Zero-point correction 0.527735 Eh
Thermal correction to Energy 0.555876 Eh
Thermal correction to Enthalpy 0.556820 Eh
Thermal correction to Gibbs Free Energy 0.465211 Eh
Sum of electronic and zero-point Energies -1794.543008 Eh
Sum of electronic and thermal Energies -1794.514867 Eh
Sum of electronic and thermal Enthalpies -1794.513923 Eh
Sum of electronic and thermal Free Energies -1794.605532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2071 -2.4446 -2.7114 17.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5479 -141.8262 -149.3087 10.4323 6.3516 8.3236

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