GENERAL INFO

Title: 000052143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34142
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: -737.952764450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0138 -0.0422 -1.1254 1.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
23.6351 -88.3850 -89.4251 -6.6581 0.5439 -0.0416

JOB |

Energies

Energy Value Units
SCF Done: -737.952664020 Eh
Zero-point correction 0.479148 Eh
Thermal correction to Energy 0.502970 Eh
Thermal correction to Enthalpy 0.503914 Eh
Thermal correction to Gibbs Free Energy 0.424782 Eh
Sum of electronic and zero-point Energies -737.473516 Eh
Sum of electronic and thermal Energies -737.449694 Eh
Sum of electronic and thermal Enthalpies -737.448750 Eh
Sum of electronic and thermal Free Energies -737.527882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.1127 -0.0197 0.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
23.9323 -89.5397 -88.7001 -0.4712 3.3241 -0.1260

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