GENERAL INFO

Title: 000014592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9231
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: -639.237445852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6720 0.5753 0.6000 1.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3112 -97.2556 -99.1134 -3.1362 -0.1884 3.3914

JOB |

Energies

Energy Value Units
SCF Done: -639.237447227 Eh
Zero-point correction 0.345552 Eh
Thermal correction to Energy 0.361881 Eh
Thermal correction to Enthalpy 0.362826 Eh
Thermal correction to Gibbs Free Energy 0.299976 Eh
Sum of electronic and zero-point Energies -638.891895 Eh
Sum of electronic and thermal Energies -638.875566 Eh
Sum of electronic and thermal Enthalpies -638.874622 Eh
Sum of electronic and thermal Free Energies -638.937471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6937 -0.5358 0.6114 1.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2794 -97.5707 -98.9466 -2.9616 0.2842 -3.4528

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