GENERAL INFO

Title: 000047600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 1 O 5
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: -1357.51043377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7018 -1.4017 -3.9310 4.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1287 -173.9436 -169.7988 1.1865 13.8024 4.5781

JOB |

Energies

Energy Value Units
SCF Done: -1357.51040156 Eh
Zero-point correction 0.417266 Eh
Thermal correction to Energy 0.444742 Eh
Thermal correction to Enthalpy 0.445687 Eh
Thermal correction to Gibbs Free Energy 0.353830 Eh
Sum of electronic and zero-point Energies -1357.093136 Eh
Sum of electronic and thermal Energies -1357.065659 Eh
Sum of electronic and thermal Enthalpies -1357.064715 Eh
Sum of electronic and thermal Free Energies -1357.156572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7964 1.2155 3.9752 4.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1013 -173.9232 -169.7194 -2.3164 -12.8390 5.6719

Report data Creative Commons License
This HTML file Creative Commons License