GENERAL INFO

Title: 000268809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34N2O2
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: -1079.13778890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0710 -3.3782 -1.3087 5.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5041 -154.2231 -152.6499 11.6123 0.1882 -1.7992

JOB |

Energies

Energy Value Units
SCF Done: -1079.13792268 Eh
Zero-point correction 0.517512 Eh
Thermal correction to Energy 0.542938 Eh
Thermal correction to Enthalpy 0.543882 Eh
Thermal correction to Gibbs Free Energy 0.460040 Eh
Sum of electronic and zero-point Energies -1078.620410 Eh
Sum of electronic and thermal Energies -1078.594985 Eh
Sum of electronic and thermal Enthalpies -1078.594041 Eh
Sum of electronic and thermal Free Energies -1078.677883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0252 -3.0798 2.0021 5.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8566 -153.1017 -153.8473 -11.6216 2.3284 2.2304

Report data Creative Commons License
This HTML file Creative Commons License