GENERAL INFO

Title: 000214868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26N2
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: -695.685295132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0793 0.2731 -0.4061 0.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8954 -102.4586 -100.0385 -1.2016 1.0183 -1.7892

JOB |

Energies

Energy Value Units
SCF Done: -695.685176704 Eh
Zero-point correction 0.380301 Eh
Thermal correction to Energy 0.399937 Eh
Thermal correction to Enthalpy 0.400881 Eh
Thermal correction to Gibbs Free Energy 0.329240 Eh
Sum of electronic and zero-point Energies -695.304876 Eh
Sum of electronic and thermal Energies -695.285240 Eh
Sum of electronic and thermal Enthalpies -695.284296 Eh
Sum of electronic and thermal Free Energies -695.355937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0778 0.2720 0.4072 0.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9734 -102.4393 -100.0612 1.1178 0.9733 1.7452

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