GENERAL INFO

Title: 000209981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 3
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: -903.900434038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5265 -5.0766 -0.5796 5.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3991 -126.5522 -122.3789 -20.1802 -1.4880 4.2070

JOB |

Energies

Energy Value Units
SCF Done: -903.900334975 Eh
Zero-point correction 0.381051 Eh
Thermal correction to Energy 0.404050 Eh
Thermal correction to Enthalpy 0.404994 Eh
Thermal correction to Gibbs Free Energy 0.325858 Eh
Sum of electronic and zero-point Energies -903.519284 Eh
Sum of electronic and thermal Energies -903.496285 Eh
Sum of electronic and thermal Enthalpies -903.495341 Eh
Sum of electronic and thermal Free Energies -903.574477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2391 3.7808 -0.4744 5.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8338 -108.3465 -122.7568 -18.3129 -2.5262 -2.2849

Report data Creative Commons License
This HTML file Creative Commons License