GENERAL INFO

Title: 000253859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H36N2
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: -891.982188566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0255 -0.6239 -0.4392 1.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4608 -133.3673 -142.0269 -9.4325 -4.3694 -0.2031

JOB |

Energies

Energy Value Units
SCF Done: -891.982185592 Eh
Zero-point correction 0.520156 Eh
Thermal correction to Energy 0.546962 Eh
Thermal correction to Enthalpy 0.547906 Eh
Thermal correction to Gibbs Free Energy 0.457947 Eh
Sum of electronic and zero-point Energies -891.462030 Eh
Sum of electronic and thermal Energies -891.435223 Eh
Sum of electronic and thermal Enthalpies -891.434279 Eh
Sum of electronic and thermal Free Energies -891.524238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9907 0.6879 0.4234 1.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8267 -134.6591 -141.8927 10.5327 4.2991 -0.3889

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