GENERAL INFO

Title: 000078499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -698.091747969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4075 1.0297 -0.9995 4.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9969 -108.9843 -106.2622 12.0388 -5.9530 -1.7096

JOB |

Energies

Energy Value Units
SCF Done: -698.091748658 Eh
Zero-point correction 0.424420 Eh
Thermal correction to Energy 0.446958 Eh
Thermal correction to Enthalpy 0.447902 Eh
Thermal correction to Gibbs Free Energy 0.368630 Eh
Sum of electronic and zero-point Energies -697.667329 Eh
Sum of electronic and thermal Energies -697.644791 Eh
Sum of electronic and thermal Enthalpies -697.643846 Eh
Sum of electronic and thermal Free Energies -697.723119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4026 1.0467 1.0035 4.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2521 -109.1694 -106.2543 -12.7473 -6.3000 1.6404

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