GENERAL INFO

Title: 000046033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -814.155076149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3963 -1.3909 2.4250 5.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
165.2982 -99.8917 -105.7552 0.0536 6.8839 2.5643

JOB |

Energies

Energy Value Units
SCF Done: -814.154973758 Eh
Zero-point correction 0.493658 Eh
Thermal correction to Energy 0.516412 Eh
Thermal correction to Enthalpy 0.517356 Eh
Thermal correction to Gibbs Free Energy 0.441623 Eh
Sum of electronic and zero-point Energies -813.661316 Eh
Sum of electronic and thermal Energies -813.638562 Eh
Sum of electronic and thermal Enthalpies -813.637618 Eh
Sum of electronic and thermal Free Energies -813.713351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4071 -1.1007 2.4160 4.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
164.5021 -99.2373 -106.4926 2.9488 6.6959 1.6663

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