GENERAL INFO

Title: 000014584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -638.045686183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0433 -0.5146 0.6353 0.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6420 -92.9521 -97.5650 0.8693 0.4396 3.3604

JOB |

Energies

Energy Value Units
SCF Done: -638.045685844 Eh
Zero-point correction 0.325073 Eh
Thermal correction to Energy 0.339651 Eh
Thermal correction to Enthalpy 0.340595 Eh
Thermal correction to Gibbs Free Energy 0.282616 Eh
Sum of electronic and zero-point Energies -637.720613 Eh
Sum of electronic and thermal Energies -637.706035 Eh
Sum of electronic and thermal Enthalpies -637.705091 Eh
Sum of electronic and thermal Free Energies -637.763070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0501 0.5095 -0.6389 0.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6824 -92.9099 -97.6365 -0.9132 -0.2858 3.3624

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