GENERAL INFO

Title: 000240409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30N2
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: -698.097008370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0183 0.0002 1.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3953 -108.2945 -107.2305 -0.0008 -2.9526 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -698.096995324 Eh
Zero-point correction 0.431128 Eh
Thermal correction to Energy 0.449460 Eh
Thermal correction to Enthalpy 0.450404 Eh
Thermal correction to Gibbs Free Energy 0.382926 Eh
Sum of electronic and zero-point Energies -697.665867 Eh
Sum of electronic and thermal Energies -697.647536 Eh
Sum of electronic and thermal Enthalpies -697.646591 Eh
Sum of electronic and thermal Free Energies -697.714069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0183 -0.0003 1.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2895 -108.2779 -107.3371 0.0007 -2.8809 -0.0004

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