GENERAL INFO

Title: 000272951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21NO5
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: -1356.33611655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7454 -0.2537 -0.5840 2.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0475 -152.5667 -177.2288 -6.0239 0.4385 -5.0905

JOB |

Energies

Energy Value Units
SCF Done: -1356.33611699 Eh
Zero-point correction 0.396027 Eh
Thermal correction to Energy 0.422612 Eh
Thermal correction to Enthalpy 0.423556 Eh
Thermal correction to Gibbs Free Energy 0.332587 Eh
Sum of electronic and zero-point Energies -1355.940090 Eh
Sum of electronic and thermal Energies -1355.913505 Eh
Sum of electronic and thermal Enthalpies -1355.912561 Eh
Sum of electronic and thermal Free Energies -1356.003530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7447 0.4520 0.4488 2.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8326 -153.4009 -177.2191 5.6718 0.7262 -4.7154

Report data Creative Commons License
This HTML file Creative Commons License