GENERAL INFO

Title: 000236755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N2O4
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: -1303.11600279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1195 -4.1409 -0.3058 4.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3364 -163.4003 -171.8388 5.4631 1.3637 3.6620

JOB |

Energies

Energy Value Units
SCF Done: -1303.11604300 Eh
Zero-point correction 0.493194 Eh
Thermal correction to Energy 0.520845 Eh
Thermal correction to Enthalpy 0.521789 Eh
Thermal correction to Gibbs Free Energy 0.430630 Eh
Sum of electronic and zero-point Energies -1302.622849 Eh
Sum of electronic and thermal Energies -1302.595198 Eh
Sum of electronic and thermal Enthalpies -1302.594254 Eh
Sum of electronic and thermal Free Energies -1302.685413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1153 -4.1198 -0.5199 4.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3264 -164.3867 -171.4334 5.4348 1.5818 4.0409

Report data Creative Commons License
This HTML file Creative Commons License