GENERAL INFO

Title: 000191314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 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: -1369.05732442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1278 -3.1103 -2.2884 4.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0901 -152.8160 -164.5851 23.7204 13.2895 14.6163

JOB |

Energies

Energy Value Units
SCF Done: -1369.05726720 Eh
Zero-point correction 0.331858 Eh
Thermal correction to Energy 0.356707 Eh
Thermal correction to Enthalpy 0.357651 Eh
Thermal correction to Gibbs Free Energy 0.274359 Eh
Sum of electronic and zero-point Energies -1368.725409 Eh
Sum of electronic and thermal Energies -1368.700560 Eh
Sum of electronic and thermal Enthalpies -1368.699616 Eh
Sum of electronic and thermal Free Energies -1368.782908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0288 -3.9121 0.1227 4.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8884 -143.7936 -174.6016 26.3302 0.0245 0.5287

Report data Creative Commons License
This HTML file Creative Commons License