GENERAL INFO

Title: 000142170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -640.462902667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5644 -0.8024 -0.4942 1.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8924 -100.0163 -96.5345 -8.9859 -5.6357 -4.4433

JOB |

Energies

Energy Value Units
SCF Done: -640.462891773 Eh
Zero-point correction 0.364827 Eh
Thermal correction to Energy 0.383008 Eh
Thermal correction to Enthalpy 0.383952 Eh
Thermal correction to Gibbs Free Energy 0.315806 Eh
Sum of electronic and zero-point Energies -640.098064 Eh
Sum of electronic and thermal Energies -640.079884 Eh
Sum of electronic and thermal Enthalpies -640.078940 Eh
Sum of electronic and thermal Free Energies -640.147085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5673 -0.9045 -0.2483 1.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9562 -102.1807 -94.4512 -10.3775 -2.9439 -2.8718

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