GENERAL INFO

Title: 000201007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119797
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: -755.788442472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6119 -0.8650 0.5225 1.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1696 -113.5271 -113.5719 -1.6830 -0.0738 -0.4009

JOB |

Energies

Energy Value Units
SCF Done: -755.788444717 Eh
Zero-point correction 0.410568 Eh
Thermal correction to Energy 0.427417 Eh
Thermal correction to Enthalpy 0.428362 Eh
Thermal correction to Gibbs Free Energy 0.366421 Eh
Sum of electronic and zero-point Energies -755.377876 Eh
Sum of electronic and thermal Energies -755.361027 Eh
Sum of electronic and thermal Enthalpies -755.360083 Eh
Sum of electronic and thermal Free Energies -755.422024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0575 0.1714 0.4959 1.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0095 -113.7615 -113.5614 1.8603 0.3548 0.1736

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