GENERAL INFO

Title: 000137363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 3 O 5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1351.88220653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5448 -1.2100 -2.2582 13.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0544 -139.0370 -154.2135 1.6586 -3.7926 -5.1113

JOB |

Energies

Energy Value Units
SCF Done: -1351.88221881 Eh
Zero-point correction 0.402890 Eh
Thermal correction to Energy 0.427411 Eh
Thermal correction to Enthalpy 0.428355 Eh
Thermal correction to Gibbs Free Energy 0.350095 Eh
Sum of electronic and zero-point Energies -1351.479329 Eh
Sum of electronic and thermal Energies -1351.454808 Eh
Sum of electronic and thermal Enthalpies -1351.453863 Eh
Sum of electronic and thermal Free Energies -1351.532124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4162 0.6088 2.4755 13.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7313 -138.2880 -155.0147 -1.4201 3.4998 -3.3292

Report data Creative Commons License
This HTML file Creative Commons License