GENERAL INFO

Title: 000058522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1254.84675501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3703 -1.5156 1.8227 4.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9863 -129.7878 -171.7955 16.8351 3.2938 13.6756

JOB |

Energies

Energy Value Units
SCF Done: -1254.84675541 Eh
Zero-point correction 0.312735 Eh
Thermal correction to Energy 0.336746 Eh
Thermal correction to Enthalpy 0.337690 Eh
Thermal correction to Gibbs Free Energy 0.254889 Eh
Sum of electronic and zero-point Energies -1254.534021 Eh
Sum of electronic and thermal Energies -1254.510010 Eh
Sum of electronic and thermal Enthalpies -1254.509066 Eh
Sum of electronic and thermal Free Energies -1254.591866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3086 1.7267 -1.7821 4.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8309 -132.7711 -169.0887 -16.3459 -5.9848 16.6762

Report data Creative Commons License
This HTML file Creative Commons License