GENERAL INFO

Title: 000082749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1
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: -755.840379068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2864 2.0965 -0.7209 2.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9914 -113.2919 -117.4682 1.4320 1.3432 1.4327

JOB |

Energies

Energy Value Units
SCF Done: -755.840456332 Eh
Zero-point correction 0.409076 Eh
Thermal correction to Energy 0.427961 Eh
Thermal correction to Enthalpy 0.428905 Eh
Thermal correction to Gibbs Free Energy 0.360995 Eh
Sum of electronic and zero-point Energies -755.431381 Eh
Sum of electronic and thermal Energies -755.412495 Eh
Sum of electronic and thermal Enthalpies -755.411551 Eh
Sum of electronic and thermal Free Energies -755.479461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3573 2.0423 0.7460 2.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7851 -113.2084 -117.5365 -1.3492 1.3255 -1.4696

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