GENERAL INFO

Title: 000295044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H36N2O
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: -1005.23045539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3854 1.6903 -3.9732 4.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1364 -147.4672 -145.6888 16.3398 -10.2906 2.2148

JOB |

Energies

Energy Value Units
SCF Done: -1005.23045425 Eh
Zero-point correction 0.530849 Eh
Thermal correction to Energy 0.559812 Eh
Thermal correction to Enthalpy 0.560757 Eh
Thermal correction to Gibbs Free Energy 0.465398 Eh
Sum of electronic and zero-point Energies -1004.699605 Eh
Sum of electronic and thermal Energies -1004.670642 Eh
Sum of electronic and thermal Enthalpies -1004.669698 Eh
Sum of electronic and thermal Free Energies -1004.765056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3719 1.6524 -3.9972 4.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5396 -147.2570 -146.1345 16.6398 -11.7313 2.3075

Report data Creative Commons License
This HTML file Creative Commons License