GENERAL INFO

Title: 000238358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N
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: -601.194269520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0627 1.6497 -2.2893 2.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5366 -93.3051 -95.0027 -0.0368 -0.1516 7.4722

JOB |

Energies

Energy Value Units
SCF Done: -601.194280032 Eh
Zero-point correction 0.336860 Eh
Thermal correction to Energy 0.354155 Eh
Thermal correction to Enthalpy 0.355099 Eh
Thermal correction to Gibbs Free Energy 0.289020 Eh
Sum of electronic and zero-point Energies -600.857421 Eh
Sum of electronic and thermal Energies -600.840125 Eh
Sum of electronic and thermal Enthalpies -600.839181 Eh
Sum of electronic and thermal Free Energies -600.905260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0158 -1.6924 2.2589 2.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5365 -93.9759 -94.6885 -0.0667 -0.0310 7.7490

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