GENERAL INFO

Title: 000082697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52132
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: -601.197414206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7522 -1.8383 -0.1553 1.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5800 -92.0368 -94.7983 -6.5361 -3.9396 -1.8935

JOB |

Energies

Energy Value Units
SCF Done: -601.197379571 Eh
Zero-point correction 0.337071 Eh
Thermal correction to Energy 0.353414 Eh
Thermal correction to Enthalpy 0.354358 Eh
Thermal correction to Gibbs Free Energy 0.290187 Eh
Sum of electronic and zero-point Energies -600.860308 Eh
Sum of electronic and thermal Energies -600.843966 Eh
Sum of electronic and thermal Enthalpies -600.843021 Eh
Sum of electronic and thermal Free Energies -600.907193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7598 -1.3060 -1.2988 1.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0236 -91.3524 -95.5659 -2.8840 -7.6310 0.9804

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