GENERAL INFO

Title: 000213150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O
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: -998.029716596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8056 -0.3277 -2.9577 3.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5342 -137.3365 -140.6677 1.5799 -8.0710 -4.0292

JOB |

Energies

Energy Value Units
SCF Done: -998.029699510 Eh
Zero-point correction 0.402949 Eh
Thermal correction to Energy 0.423607 Eh
Thermal correction to Enthalpy 0.424551 Eh
Thermal correction to Gibbs Free Energy 0.354058 Eh
Sum of electronic and zero-point Energies -997.626750 Eh
Sum of electronic and thermal Energies -997.606093 Eh
Sum of electronic and thermal Enthalpies -997.605149 Eh
Sum of electronic and thermal Free Energies -997.675641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0230 1.1241 -3.1326 3.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6924 -134.8510 -141.8504 3.8325 4.5616 6.5591

Report data Creative Commons License
This HTML file Creative Commons License