GENERAL INFO

Title: 000101124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -1298.56814496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5286 2.2853 -0.9206 5.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7240 -170.4920 -162.6027 14.8633 12.1398 13.0668

JOB |

Energies

Energy Value Units
SCF Done: -1298.56805917 Eh
Zero-point correction 0.414332 Eh
Thermal correction to Energy 0.442647 Eh
Thermal correction to Enthalpy 0.443591 Eh
Thermal correction to Gibbs Free Energy 0.353933 Eh
Sum of electronic and zero-point Energies -1298.153727 Eh
Sum of electronic and thermal Energies -1298.125412 Eh
Sum of electronic and thermal Enthalpies -1298.124468 Eh
Sum of electronic and thermal Free Energies -1298.214126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7231 2.0644 -0.1146 5.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8191 -173.7215 -160.8243 -14.4866 14.4989 -9.8322

Report data Creative Commons License
This HTML file Creative Commons License