GENERAL INFO

Title: 000297265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28N2
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: -696.854268264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7531 0.1535 1.8344 1.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5632 -102.5559 -108.5093 0.2147 -1.6334 -0.7938

JOB |

Energies

Energy Value Units
SCF Done: -696.854255751 Eh
Zero-point correction 0.400589 Eh
Thermal correction to Energy 0.421221 Eh
Thermal correction to Enthalpy 0.422165 Eh
Thermal correction to Gibbs Free Energy 0.349666 Eh
Sum of electronic and zero-point Energies -696.453666 Eh
Sum of electronic and thermal Energies -696.433035 Eh
Sum of electronic and thermal Enthalpies -696.432091 Eh
Sum of electronic and thermal Free Energies -696.504590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7553 -0.1910 1.8297 1.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5961 -102.5045 -108.7204 0.2426 1.6416 0.8193

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