GENERAL INFO

Title: 000077425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48063
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -738.044061805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 1.7805 0.0155 1.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
49.4553 -93.4905 -95.3065 0.0456 -0.3263 0.0166

JOB |

Energies

Energy Value Units
SCF Done: -738.044012828 Eh
Zero-point correction 0.488643 Eh
Thermal correction to Energy 0.508313 Eh
Thermal correction to Enthalpy 0.509258 Eh
Thermal correction to Gibbs Free Energy 0.440835 Eh
Sum of electronic and zero-point Energies -737.555370 Eh
Sum of electronic and thermal Energies -737.535699 Eh
Sum of electronic and thermal Enthalpies -737.534755 Eh
Sum of electronic and thermal Free Energies -737.603178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 1.6175 -0.0133 1.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
49.4361 -93.5483 -95.2876 0.0141 1.6947 -0.0139

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