GENERAL INFO

Title: 000035982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -641.639409679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9611 0.1912 0.0786 0.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2066 -101.0416 -100.1302 0.9915 -0.2149 0.4498

JOB |

Energies

Energy Value Units
SCF Done: -641.639191180 Eh
Zero-point correction 0.392419 Eh
Thermal correction to Energy 0.407997 Eh
Thermal correction to Enthalpy 0.408942 Eh
Thermal correction to Gibbs Free Energy 0.350950 Eh
Sum of electronic and zero-point Energies -641.246773 Eh
Sum of electronic and thermal Energies -641.231194 Eh
Sum of electronic and thermal Enthalpies -641.230250 Eh
Sum of electronic and thermal Free Energies -641.288241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9636 0.1684 0.0968 0.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4168 -101.1444 -100.0104 1.0358 -0.0504 0.2946

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