GENERAL INFO

Title: 000295633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O5
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: -1260.58482447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4565 0.6784 1.9370 4.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8533 -152.8801 -145.0682 2.7607 2.2909 6.9633

JOB |

Energies

Energy Value Units
SCF Done: -1260.58484029 Eh
Zero-point correction 0.411058 Eh
Thermal correction to Energy 0.437739 Eh
Thermal correction to Enthalpy 0.438683 Eh
Thermal correction to Gibbs Free Energy 0.349451 Eh
Sum of electronic and zero-point Energies -1260.173783 Eh
Sum of electronic and thermal Energies -1260.147101 Eh
Sum of electronic and thermal Enthalpies -1260.146157 Eh
Sum of electronic and thermal Free Energies -1260.235390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6228 0.4479 -1.5815 4.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2025 -156.1886 -143.1095 -0.9895 -3.0898 3.5549

Report data Creative Commons License
This HTML file Creative Commons License