GENERAL INFO

Title: 000266173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N
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: -674.909103723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3798 0.2062 -1.0910 1.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8408 -99.1658 -97.2717 -0.9123 -2.3107 -3.9680

JOB |

Energies

Energy Value Units
SCF Done: -674.909092893 Eh
Zero-point correction 0.306253 Eh
Thermal correction to Energy 0.322277 Eh
Thermal correction to Enthalpy 0.323221 Eh
Thermal correction to Gibbs Free Energy 0.262825 Eh
Sum of electronic and zero-point Energies -674.602840 Eh
Sum of electronic and thermal Energies -674.586816 Eh
Sum of electronic and thermal Enthalpies -674.585871 Eh
Sum of electronic and thermal Free Energies -674.646268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3637 0.1452 -1.1059 1.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7117 -99.6310 -96.9723 -0.8338 -2.1469 -3.7562

Report data Creative Commons License
This HTML file Creative Commons License