GENERAL INFO

Title: 000064326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -890.780470277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1720 -0.0744 -0.0304 0.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9892 -133.2794 -138.6147 -0.3186 -1.8619 -0.2842

JOB |

Energies

Energy Value Units
SCF Done: -890.780371921 Eh
Zero-point correction 0.509910 Eh
Thermal correction to Energy 0.528390 Eh
Thermal correction to Enthalpy 0.529334 Eh
Thermal correction to Gibbs Free Energy 0.464038 Eh
Sum of electronic and zero-point Energies -890.270462 Eh
Sum of electronic and thermal Energies -890.251982 Eh
Sum of electronic and thermal Enthalpies -890.251038 Eh
Sum of electronic and thermal Free Energies -890.316334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1715 0.0761 -0.0280 0.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9326 -133.3263 -138.6058 -0.4043 1.7702 0.5707

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