GENERAL INFO

Title: 000042900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -888.394539355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6977 0.7364 -0.7280 2.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9327 -126.8392 -136.7243 -3.8735 -1.8934 0.8520

JOB |

Energies

Energy Value Units
SCF Done: -888.394499162 Eh
Zero-point correction 0.457255 Eh
Thermal correction to Energy 0.479873 Eh
Thermal correction to Enthalpy 0.480817 Eh
Thermal correction to Gibbs Free Energy 0.405625 Eh
Sum of electronic and zero-point Energies -887.937244 Eh
Sum of electronic and thermal Energies -887.914626 Eh
Sum of electronic and thermal Enthalpies -887.913682 Eh
Sum of electronic and thermal Free Energies -887.988874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6462 0.7939 0.8472 2.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8088 -127.1680 -136.7394 4.4936 -1.5569 -0.4619

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