GENERAL INFO

Title: 000219289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28N2O4
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: -1339.92752957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 0.0086 0.5964 0.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5224 -186.7508 -180.7070 -9.4944 0.3480 0.1281

JOB |

Energies

Energy Value Units
SCF Done: -1339.92751842 Eh
Zero-point correction 0.476349 Eh
Thermal correction to Energy 0.503074 Eh
Thermal correction to Enthalpy 0.504018 Eh
Thermal correction to Gibbs Free Energy 0.418042 Eh
Sum of electronic and zero-point Energies -1339.451170 Eh
Sum of electronic and thermal Energies -1339.424444 Eh
Sum of electronic and thermal Enthalpies -1339.423500 Eh
Sum of electronic and thermal Free Energies -1339.509477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 -0.2787 0.5274 0.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4620 -177.6892 -179.8878 -14.5118 -7.8433 1.6446

Report data Creative Commons License
This HTML file Creative Commons License