GENERAL INFO

Title: 000288608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23NO5
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: -1357.47142464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0388 -4.0678 0.2449 4.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6087 -166.2141 -169.0831 14.2546 0.7622 -9.5285

JOB |

Energies

Energy Value Units
SCF Done: -1357.47138296 Eh
Zero-point correction 0.420679 Eh
Thermal correction to Energy 0.444741 Eh
Thermal correction to Enthalpy 0.445685 Eh
Thermal correction to Gibbs Free Energy 0.369808 Eh
Sum of electronic and zero-point Energies -1357.050704 Eh
Sum of electronic and thermal Energies -1357.026642 Eh
Sum of electronic and thermal Enthalpies -1357.025698 Eh
Sum of electronic and thermal Free Energies -1357.101575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1018 4.0464 0.3162 4.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0363 -166.2042 -168.8781 14.1141 -0.4707 8.9252

Report data Creative Commons License
This HTML file Creative Commons License