GENERAL INFO

Title: 000047121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -698.751860199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8668 -1.2284 0.4012 13.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
28.3421 -84.7743 -88.9474 -6.8407 2.2156 -0.9127

JOB |

Energies

Energy Value Units
SCF Done: -698.751792264 Eh
Zero-point correction 0.459231 Eh
Thermal correction to Energy 0.478025 Eh
Thermal correction to Enthalpy 0.478970 Eh
Thermal correction to Gibbs Free Energy 0.411184 Eh
Sum of electronic and zero-point Energies -698.292561 Eh
Sum of electronic and thermal Energies -698.273767 Eh
Sum of electronic and thermal Enthalpies -698.272823 Eh
Sum of electronic and thermal Free Energies -698.340608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8168 1.2990 -0.1835 12.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
25.4839 -84.6637 -89.1112 -6.9814 -1.0677 -0.2855

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