GENERAL INFO

Title: 000038922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24640
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: -639.265908276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7184 1.5230 0.5932 1.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9112 -95.0030 -99.9742 6.5732 1.8215 -3.1377

JOB |

Energies

Energy Value Units
SCF Done: -639.265911718 Eh
Zero-point correction 0.345359 Eh
Thermal correction to Energy 0.361559 Eh
Thermal correction to Enthalpy 0.362503 Eh
Thermal correction to Gibbs Free Energy 0.302501 Eh
Sum of electronic and zero-point Energies -638.920553 Eh
Sum of electronic and thermal Energies -638.904353 Eh
Sum of electronic and thermal Enthalpies -638.903409 Eh
Sum of electronic and thermal Free Energies -638.963411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7116 -1.4984 0.6605 1.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7705 -94.9778 -100.3150 6.4407 -2.1041 3.0315

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