GENERAL INFO

Title: 000059894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 3 O 2
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: -977.449366892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9038 0.2797 -6.5163 6.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5163 -136.4820 -131.2910 -11.1996 11.2068 -3.9845

JOB |

Energies

Energy Value Units
SCF Done: -977.449388798 Eh
Zero-point correction 0.417786 Eh
Thermal correction to Energy 0.442593 Eh
Thermal correction to Enthalpy 0.443537 Eh
Thermal correction to Gibbs Free Energy 0.358585 Eh
Sum of electronic and zero-point Energies -977.031603 Eh
Sum of electronic and thermal Energies -977.006796 Eh
Sum of electronic and thermal Enthalpies -977.005851 Eh
Sum of electronic and thermal Free Energies -977.090804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8683 4.1301 5.0614 6.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6919 -138.3711 -130.1812 -0.0420 -16.0650 2.2370

Report data Creative Commons License
This HTML file Creative Commons License