GENERAL INFO

Title: 000047127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -736.799165313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3825 0.5923 0.2722 8.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.2412 -88.3403 -93.0132 6.7114 1.6517 0.5196

JOB |

Energies

Energy Value Units
SCF Done: -736.799195505 Eh
Zero-point correction 0.467346 Eh
Thermal correction to Energy 0.485421 Eh
Thermal correction to Enthalpy 0.486365 Eh
Thermal correction to Gibbs Free Energy 0.421049 Eh
Sum of electronic and zero-point Energies -736.331849 Eh
Sum of electronic and thermal Energies -736.313775 Eh
Sum of electronic and thermal Enthalpies -736.312830 Eh
Sum of electronic and thermal Free Energies -736.378147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9781 -0.7145 -0.2589 8.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.8642 -88.3403 -93.0618 -6.5314 -0.0919 -0.2602

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