GENERAL INFO

Title: 000090854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -655.673372914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 1.1572 -0.4789 1.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.1651 -78.5761 -96.5514 -0.6271 2.7206 -0.9255

JOB |

Energies

Energy Value Units
SCF Done: -655.673364887 Eh
Zero-point correction 0.348010 Eh
Thermal correction to Energy 0.364544 Eh
Thermal correction to Enthalpy 0.365488 Eh
Thermal correction to Gibbs Free Energy 0.302309 Eh
Sum of electronic and zero-point Energies -655.325355 Eh
Sum of electronic and thermal Energies -655.308821 Eh
Sum of electronic and thermal Enthalpies -655.307877 Eh
Sum of electronic and thermal Free Energies -655.371056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0219 -1.0971 -0.0653 1.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.1403 -78.5308 -96.6987 2.0774 0.3144 0.5444

Report data Creative Commons License
This HTML file Creative Commons License