GENERAL INFO

Title: 000127861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 N 2 O 5
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: -1485.26567703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5944 -1.7013 0.1473 1.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4329 -173.1122 -182.0839 20.0325 -9.9271 -8.9820

JOB |

Energies

Energy Value Units
SCF Done: -1485.26562745 Eh
Zero-point correction 0.376680 Eh
Thermal correction to Energy 0.404085 Eh
Thermal correction to Enthalpy 0.405029 Eh
Thermal correction to Gibbs Free Energy 0.313750 Eh
Sum of electronic and zero-point Energies -1484.888948 Eh
Sum of electronic and thermal Energies -1484.861543 Eh
Sum of electronic and thermal Enthalpies -1484.860598 Eh
Sum of electronic and thermal Free Energies -1484.951877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9045 -1.5350 0.3097 1.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5402 -179.5190 -186.7697 -23.1152 -5.5271 2.5551

Report data Creative Commons License
This HTML file Creative Commons License