GENERAL INFO

Title: 000051217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 3 O 6
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: -1464.79258131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4145 1.6196 0.0868 2.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0842 -158.8719 -186.9660 4.9547 3.8753 9.4162

JOB |

Energies

Energy Value Units
SCF Done: -1464.79254485 Eh
Zero-point correction 0.397808 Eh
Thermal correction to Energy 0.426489 Eh
Thermal correction to Enthalpy 0.427434 Eh
Thermal correction to Gibbs Free Energy 0.335162 Eh
Sum of electronic and zero-point Energies -1464.394737 Eh
Sum of electronic and thermal Energies -1464.366055 Eh
Sum of electronic and thermal Enthalpies -1464.365111 Eh
Sum of electronic and thermal Free Energies -1464.457382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3289 -1.6861 0.1462 2.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7010 -158.7699 -186.5268 2.7754 -3.1717 -10.0263

Report data Creative Commons License
This HTML file Creative Commons License