GENERAL INFO

Title: 000047260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -945.068714923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5794 0.4359 1.9814 2.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7033 -134.7657 -142.2875 -0.2171 -0.9475 0.1173

JOB |

Energies

Energy Value Units
SCF Done: -945.068730875 Eh
Zero-point correction 0.424584 Eh
Thermal correction to Energy 0.447771 Eh
Thermal correction to Enthalpy 0.448715 Eh
Thermal correction to Gibbs Free Energy 0.374062 Eh
Sum of electronic and zero-point Energies -944.644147 Eh
Sum of electronic and thermal Energies -944.620960 Eh
Sum of electronic and thermal Enthalpies -944.620015 Eh
Sum of electronic and thermal Free Energies -944.694669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6827 -0.7854 1.8360 2.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9200 -135.0152 -141.5468 -0.6422 1.5692 1.1930

Report data Creative Commons License
This HTML file Creative Commons License