GENERAL INFO

Title: 000085346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -601.212045459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5690 -0.8184 -0.2370 1.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2941 -96.0217 -87.8502 10.1161 2.9272 -2.5663

JOB |

Energies

Energy Value Units
SCF Done: -601.212010512 Eh
Zero-point correction 0.337117 Eh
Thermal correction to Energy 0.353854 Eh
Thermal correction to Enthalpy 0.354798 Eh
Thermal correction to Gibbs Free Energy 0.290368 Eh
Sum of electronic and zero-point Energies -600.874893 Eh
Sum of electronic and thermal Energies -600.858157 Eh
Sum of electronic and thermal Enthalpies -600.857212 Eh
Sum of electronic and thermal Free Energies -600.921643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5702 -0.8474 -0.0637 1.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4657 -96.7760 -87.1605 10.6548 0.7932 -0.6883

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