GENERAL INFO

Title: 000038939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24653
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: -640.425239734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0831 -0.0225 0.5826 0.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1261 -98.9273 -100.2891 1.3654 -2.4042 0.2731

JOB |

Energies

Energy Value Units
SCF Done: -640.424917213 Eh
Zero-point correction 0.369863 Eh
Thermal correction to Energy 0.384391 Eh
Thermal correction to Enthalpy 0.385335 Eh
Thermal correction to Gibbs Free Energy 0.328156 Eh
Sum of electronic and zero-point Energies -640.055054 Eh
Sum of electronic and thermal Energies -640.040527 Eh
Sum of electronic and thermal Enthalpies -640.039582 Eh
Sum of electronic and thermal Free Energies -640.096761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0687 0.1012 0.5760 0.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9657 -98.8960 -100.4686 0.7904 -2.4090 -0.0073

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