GENERAL INFO

Title: 000149611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83058
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: -1369.02802465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9394 0.8252 -2.6873 5.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5845 -162.5940 -168.6153 0.3479 17.0598 0.0646

JOB |

Energies

Energy Value Units
SCF Done: -1369.02799315 Eh
Zero-point correction 0.331532 Eh
Thermal correction to Energy 0.355554 Eh
Thermal correction to Enthalpy 0.356498 Eh
Thermal correction to Gibbs Free Energy 0.278070 Eh
Sum of electronic and zero-point Energies -1368.696462 Eh
Sum of electronic and thermal Energies -1368.672439 Eh
Sum of electronic and thermal Enthalpies -1368.671495 Eh
Sum of electronic and thermal Free Energies -1368.749923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9104 -0.7341 2.7649 5.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0692 -162.5327 -168.8567 -1.5855 -16.9817 0.0684

Report data Creative Commons License
This HTML file Creative Commons License