GENERAL INFO

Title: 000022619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -695.698386850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9638 -1.2253 0.5695 2.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2226 -99.7888 -110.7438 4.7091 0.3453 -2.5397

JOB |

Energies

Energy Value Units
SCF Done: -695.698388853 Eh
Zero-point correction 0.380804 Eh
Thermal correction to Energy 0.400653 Eh
Thermal correction to Enthalpy 0.401597 Eh
Thermal correction to Gibbs Free Energy 0.330757 Eh
Sum of electronic and zero-point Energies -695.317585 Eh
Sum of electronic and thermal Energies -695.297736 Eh
Sum of electronic and thermal Enthalpies -695.296792 Eh
Sum of electronic and thermal Free Energies -695.367632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9033 1.3748 -0.4145 2.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7176 -99.5524 -111.0339 -4.8089 -1.9405 0.6109

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