GENERAL INFO

Title: 000157778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 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: -602.413982470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7825 0.6375 0.7404 1.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7278 -97.3560 -93.3932 2.1703 -0.7067 -3.5274

JOB |

Energies

Energy Value Units
SCF Done: -602.413839055 Eh
Zero-point correction 0.364432 Eh
Thermal correction to Energy 0.379133 Eh
Thermal correction to Enthalpy 0.380077 Eh
Thermal correction to Gibbs Free Energy 0.323766 Eh
Sum of electronic and zero-point Energies -602.049407 Eh
Sum of electronic and thermal Energies -602.034706 Eh
Sum of electronic and thermal Enthalpies -602.033762 Eh
Sum of electronic and thermal Free Energies -602.090073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7804 -0.5994 -0.7739 1.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6569 -96.9803 -93.7050 -2.1468 0.6575 -3.6893

Report data Creative Commons License
This HTML file Creative Commons License