GENERAL INFO

Title: 000140675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 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: -718.960525479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2426 -0.0130 -0.0002 2.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3185 -108.4339 -115.4517 -0.0188 0.0008 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -718.960326211 Eh
Zero-point correction 0.416079 Eh
Thermal correction to Energy 0.438100 Eh
Thermal correction to Enthalpy 0.439045 Eh
Thermal correction to Gibbs Free Energy 0.365814 Eh
Sum of electronic and zero-point Energies -718.544247 Eh
Sum of electronic and thermal Energies -718.522226 Eh
Sum of electronic and thermal Enthalpies -718.521282 Eh
Sum of electronic and thermal Free Energies -718.594513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2286 -0.2446 0.0002 2.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2880 -108.4790 -115.4513 0.4244 0.0001 0.0002

Report data Creative Commons License
This HTML file Creative Commons License