GENERAL INFO

Title: 000266163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166080
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: -737.333544728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5852 -1.3572 -1.2245 2.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5387 -115.9057 -115.9041 -0.9616 0.4159 -0.5137

JOB |

Energies

Energy Value Units
SCF Done: -737.333544916 Eh
Zero-point correction 0.452534 Eh
Thermal correction to Energy 0.475405 Eh
Thermal correction to Enthalpy 0.476350 Eh
Thermal correction to Gibbs Free Energy 0.397783 Eh
Sum of electronic and zero-point Energies -736.881011 Eh
Sum of electronic and thermal Energies -736.858140 Eh
Sum of electronic and thermal Enthalpies -736.857195 Eh
Sum of electronic and thermal Free Energies -736.935761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6193 1.2790 -1.2634 2.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3060 -115.9652 -116.0793 -1.0912 -0.2867 0.6335

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