GENERAL INFO

Title: 000238365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145579
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: -695.707640234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1562 -1.0833 0.1310 1.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4362 -108.0261 -107.1732 -2.8558 -2.6484 0.7871

JOB |

Energies

Energy Value Units
SCF Done: -695.707608065 Eh
Zero-point correction 0.381255 Eh
Thermal correction to Energy 0.400900 Eh
Thermal correction to Enthalpy 0.401844 Eh
Thermal correction to Gibbs Free Energy 0.329102 Eh
Sum of electronic and zero-point Energies -695.326353 Eh
Sum of electronic and thermal Energies -695.306708 Eh
Sum of electronic and thermal Enthalpies -695.305764 Eh
Sum of electronic and thermal Free Energies -695.378506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0502 1.1894 0.1021 1.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7470 -107.4181 -107.0929 -4.4382 2.7606 -1.0924

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