GENERAL INFO

Title: 000251561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O3
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: -1148.31233555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3306 -1.6256 -2.8628 3.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1457 -134.4548 -157.0242 -13.0631 -8.4035 -5.2303

JOB |

Energies

Energy Value Units
SCF Done: -1148.31230677 Eh
Zero-point correction 0.411458 Eh
Thermal correction to Energy 0.434214 Eh
Thermal correction to Enthalpy 0.435158 Eh
Thermal correction to Gibbs Free Energy 0.359668 Eh
Sum of electronic and zero-point Energies -1147.900849 Eh
Sum of electronic and thermal Energies -1147.878093 Eh
Sum of electronic and thermal Enthalpies -1147.877149 Eh
Sum of electronic and thermal Free Energies -1147.952639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3087 -1.5630 2.8998 3.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5993 -133.8717 -157.4092 12.0838 -8.4007 4.6391

Report data Creative Commons License
This HTML file Creative Commons License