GENERAL INFO

Title: 000137778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70731
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: -601.197873757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0070 -1.0773 -1.4905 1.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2300 -84.7103 -92.4277 -0.3195 0.0550 -0.2029

JOB |

Energies

Energy Value Units
SCF Done: -601.197893945 Eh
Zero-point correction 0.336933 Eh
Thermal correction to Energy 0.354170 Eh
Thermal correction to Enthalpy 0.355115 Eh
Thermal correction to Gibbs Free Energy 0.289550 Eh
Sum of electronic and zero-point Energies -600.860961 Eh
Sum of electronic and thermal Energies -600.843724 Eh
Sum of electronic and thermal Enthalpies -600.842779 Eh
Sum of electronic and thermal Free Energies -600.908344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0206 1.0323 1.5219 1.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2378 -84.4728 -92.4116 -0.0379 -0.0332 0.1988

Report data Creative Commons License
This HTML file Creative Commons License