GENERAL INFO

Title: 000133352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 3 O 7
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: -1503.02539077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7167 6.5922 3.0413 7.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9684 -171.4908 -193.6523 -2.7503 -20.1211 -4.0476

JOB |

Energies

Energy Value Units
SCF Done: -1503.02541898 Eh
Zero-point correction 0.416255 Eh
Thermal correction to Energy 0.446662 Eh
Thermal correction to Enthalpy 0.447606 Eh
Thermal correction to Gibbs Free Energy 0.350820 Eh
Sum of electronic and zero-point Energies -1502.609164 Eh
Sum of electronic and thermal Energies -1502.578757 Eh
Sum of electronic and thermal Enthalpies -1502.577813 Eh
Sum of electronic and thermal Free Energies -1502.674599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0855 -6.8540 -2.4964 7.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0400 -170.9735 -199.6857 2.9233 13.8760 -7.7062

Report data Creative Commons License
This HTML file Creative Commons License