GENERAL INFO

Title: 000029827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22170
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: -602.397892124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1263 0.2201 0.1901 1.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3327 -95.0386 -93.0916 -1.1906 0.9787 -0.4808

JOB |

Energies

Energy Value Units
SCF Done: -602.397812509 Eh
Zero-point correction 0.364936 Eh
Thermal correction to Energy 0.379341 Eh
Thermal correction to Enthalpy 0.380285 Eh
Thermal correction to Gibbs Free Energy 0.324443 Eh
Sum of electronic and zero-point Energies -602.032876 Eh
Sum of electronic and thermal Energies -602.018472 Eh
Sum of electronic and thermal Enthalpies -602.017528 Eh
Sum of electronic and thermal Free Energies -602.073369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1230 -0.2350 -0.1898 1.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6289 -95.1045 -92.9514 1.0807 -1.1295 -0.2615

Report data Creative Commons License
This HTML file Creative Commons License