GENERAL INFO

Title: 000093164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -618.416966897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5542 -2.0474 -0.9466 5.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3608 -97.3288 -89.5626 -9.1146 -8.2104 -1.6991

JOB |

Energies

Energy Value Units
SCF Done: -618.417030803 Eh
Zero-point correction 0.347996 Eh
Thermal correction to Energy 0.365860 Eh
Thermal correction to Enthalpy 0.366804 Eh
Thermal correction to Gibbs Free Energy 0.298073 Eh
Sum of electronic and zero-point Energies -618.069035 Eh
Sum of electronic and thermal Energies -618.051171 Eh
Sum of electronic and thermal Enthalpies -618.050227 Eh
Sum of electronic and thermal Free Energies -618.118958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5418 1.3374 -1.8473 5.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9273 -94.0430 -93.0242 -4.5173 12.3438 4.3081

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