GENERAL INFO

Title: 000116170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89869
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -814.680711650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0093 -0.0086 -0.0019 0.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7163 -124.4445 -128.5892 1.1530 5.3472 -3.3912

JOB |

Energies

Energy Value Units
SCF Done: -814.680626449 Eh
Zero-point correction 0.495017 Eh
Thermal correction to Energy 0.514577 Eh
Thermal correction to Enthalpy 0.515521 Eh
Thermal correction to Gibbs Free Energy 0.446015 Eh
Sum of electronic and zero-point Energies -814.185609 Eh
Sum of electronic and thermal Energies -814.166050 Eh
Sum of electronic and thermal Enthalpies -814.165106 Eh
Sum of electronic and thermal Free Energies -814.234612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0093 0.0081 0.0030 0.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7174 -123.6227 -129.4054 -0.4381 -5.4262 -2.7817

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