GENERAL INFO

Title: 000237258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O5
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: -1298.58123436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6605 0.4695 0.6634 2.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5883 -158.3119 -164.1013 10.9486 32.5174 -5.1295

JOB |

Energies

Energy Value Units
SCF Done: -1298.58120115 Eh
Zero-point correction 0.414631 Eh
Thermal correction to Energy 0.442792 Eh
Thermal correction to Enthalpy 0.443736 Eh
Thermal correction to Gibbs Free Energy 0.351747 Eh
Sum of electronic and zero-point Energies -1298.166570 Eh
Sum of electronic and thermal Energies -1298.138409 Eh
Sum of electronic and thermal Enthalpies -1298.137465 Eh
Sum of electronic and thermal Free Energies -1298.229454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6609 -0.5190 0.6260 2.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5031 -160.8895 -160.7263 -31.1341 15.3885 6.0517

Report data Creative Commons License
This HTML file Creative Commons License