GENERAL INFO

Title: 000048348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36 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: -1335.32061186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8651 0.5298 2.7225 2.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3882 -148.9075 -160.8343 7.8123 16.2300 -10.6256

JOB |

Energies

Energy Value Units
SCF Done: -1335.32050763 Eh
Zero-point correction 0.523458 Eh
Thermal correction to Energy 0.550438 Eh
Thermal correction to Enthalpy 0.551382 Eh
Thermal correction to Gibbs Free Energy 0.459759 Eh
Sum of electronic and zero-point Energies -1334.797050 Eh
Sum of electronic and thermal Energies -1334.770070 Eh
Sum of electronic and thermal Enthalpies -1334.769126 Eh
Sum of electronic and thermal Free Energies -1334.860749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9463 0.9567 -2.5749 2.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6192 -151.7463 -155.6719 -10.3358 14.8836 10.6643

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