GENERAL INFO

Title: 000107030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -738.561421938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3246 -0.5926 -0.0627 2.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8650 -115.0600 -116.6650 -1.1327 -2.6200 -0.4123

JOB |

Energies

Energy Value Units
SCF Done: -738.561421086 Eh
Zero-point correction 0.476300 Eh
Thermal correction to Energy 0.498604 Eh
Thermal correction to Enthalpy 0.499548 Eh
Thermal correction to Gibbs Free Energy 0.423558 Eh
Sum of electronic and zero-point Energies -738.085121 Eh
Sum of electronic and thermal Energies -738.062817 Eh
Sum of electronic and thermal Enthalpies -738.061873 Eh
Sum of electronic and thermal Free Energies -738.137863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2508 -0.8148 0.1673 2.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3760 -115.1772 -116.8200 1.0341 -2.7068 0.5007

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