GENERAL INFO

Title: 000291806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32N2
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: -737.320166582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0369 0.0556 -0.0099 0.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8401 -110.7464 -114.3894 6.5593 -3.1749 -2.4420

JOB |

Energies

Energy Value Units
SCF Done: -737.320211927 Eh
Zero-point correction 0.449893 Eh
Thermal correction to Energy 0.473853 Eh
Thermal correction to Enthalpy 0.474797 Eh
Thermal correction to Gibbs Free Energy 0.390418 Eh
Sum of electronic and zero-point Energies -736.870319 Eh
Sum of electronic and thermal Energies -736.846359 Eh
Sum of electronic and thermal Enthalpies -736.845415 Eh
Sum of electronic and thermal Free Energies -736.929794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0377 -0.0559 0.0069 0.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8576 -109.5657 -115.5482 7.2502 0.7364 0.6132

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