GENERAL INFO

Title: 000212562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO5
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: -1243.26500421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8538 -2.6177 -1.8672 3.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3729 -154.5846 -155.6558 -7.3619 -7.4286 -0.4516

JOB |

Energies

Energy Value Units
SCF Done: -1243.26499738 Eh
Zero-point correction 0.400264 Eh
Thermal correction to Energy 0.424492 Eh
Thermal correction to Enthalpy 0.425436 Eh
Thermal correction to Gibbs Free Energy 0.344574 Eh
Sum of electronic and zero-point Energies -1242.864734 Eh
Sum of electronic and thermal Energies -1242.840505 Eh
Sum of electronic and thermal Enthalpies -1242.839561 Eh
Sum of electronic and thermal Free Energies -1242.920423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7663 2.9134 -1.4102 3.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2676 -154.3008 -154.3892 -8.4752 6.8252 -0.4428

Report data Creative Commons License
This HTML file Creative Commons License