GENERAL INFO

Title: 000022937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 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: -1560.52427916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8701 6.8928 -0.1510 6.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9702 -191.2632 -196.1522 6.5233 -14.9256 1.8938

JOB |

Energies

Energy Value Units
SCF Done: -1560.52425402 Eh
Zero-point correction 0.381992 Eh
Thermal correction to Energy 0.409294 Eh
Thermal correction to Enthalpy 0.410238 Eh
Thermal correction to Gibbs Free Energy 0.323548 Eh
Sum of electronic and zero-point Energies -1560.142262 Eh
Sum of electronic and thermal Energies -1560.114960 Eh
Sum of electronic and thermal Enthalpies -1560.114016 Eh
Sum of electronic and thermal Free Energies -1560.200706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5437 6.9232 -0.2498 6.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3936 -190.9239 -196.4426 6.8074 -14.9308 1.1342

Report data Creative Commons License
This HTML file Creative Commons License