GENERAL INFO

Title: 000101128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1377.03633220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9909 -7.1847 -2.4317 9.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4829 -190.1554 -164.6055 27.3860 -4.0469 -5.2684

JOB |

Energies

Energy Value Units
SCF Done: -1377.03624751 Eh
Zero-point correction 0.469294 Eh
Thermal correction to Energy 0.500611 Eh
Thermal correction to Enthalpy 0.501555 Eh
Thermal correction to Gibbs Free Energy 0.403615 Eh
Sum of electronic and zero-point Energies -1376.566953 Eh
Sum of electronic and thermal Energies -1376.535637 Eh
Sum of electronic and thermal Enthalpies -1376.534692 Eh
Sum of electronic and thermal Free Energies -1376.632632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6326 -7.0135 -3.4329 9.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3887 -189.0734 -165.9990 25.9714 -1.9440 -9.2050

Report data Creative Commons License
This HTML file Creative Commons License