GENERAL INFO

Title: 000038920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -639.254782001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2505 -0.0722 1.1846 1.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2556 -96.0692 -100.1481 1.9906 5.2300 1.2629

JOB |

Energies

Energy Value Units
SCF Done: -639.254828242 Eh
Zero-point correction 0.345792 Eh
Thermal correction to Energy 0.362068 Eh
Thermal correction to Enthalpy 0.363012 Eh
Thermal correction to Gibbs Free Energy 0.301684 Eh
Sum of electronic and zero-point Energies -638.909037 Eh
Sum of electronic and thermal Energies -638.892760 Eh
Sum of electronic and thermal Enthalpies -638.891816 Eh
Sum of electronic and thermal Free Energies -638.953144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2431 0.0173 1.1882 1.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0752 -96.0031 -100.4252 2.2078 4.9646 0.9037

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