GENERAL INFO

Title: 000191193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 1 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -792.081623939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8313 3.6239 -1.2301 6.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9248 -93.3511 -102.1105 -1.9452 3.9887 0.0186

JOB |

Energies

Energy Value Units
SCF Done: -792.081449979 Eh
Zero-point correction 0.401098 Eh
Thermal correction to Energy 0.418877 Eh
Thermal correction to Enthalpy 0.419821 Eh
Thermal correction to Gibbs Free Energy 0.356171 Eh
Sum of electronic and zero-point Energies -791.680352 Eh
Sum of electronic and thermal Energies -791.662573 Eh
Sum of electronic and thermal Enthalpies -791.661629 Eh
Sum of electronic and thermal Free Energies -791.725279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5158 -2.2279 1.0614 6.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9404 -92.4593 -102.2996 -4.5532 -2.5463 1.0749

Report data Creative Commons License
This HTML file Creative Commons License