GENERAL INFO

Title: 000111994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 36 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: -837.096137276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1256 2.5284 0.2626 8.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8272 -112.1379 -119.7232 -0.9304 -5.4280 -4.1003

JOB |

Energies

Energy Value Units
SCF Done: -837.096105349 Eh
Zero-point correction 0.515804 Eh
Thermal correction to Energy 0.541250 Eh
Thermal correction to Enthalpy 0.542194 Eh
Thermal correction to Gibbs Free Energy 0.460479 Eh
Sum of electronic and zero-point Energies -836.580301 Eh
Sum of electronic and thermal Energies -836.554855 Eh
Sum of electronic and thermal Enthalpies -836.553911 Eh
Sum of electronic and thermal Free Energies -836.635626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7302 -2.5948 -0.1037 9.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9037 -112.1668 -119.4383 -0.5441 6.5118 4.2588

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