GENERAL INFO

Title: 000262375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO10
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: -1385.87944911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4968 -0.3950 1.0401 4.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8051 -130.0026 -153.1400 24.0807 10.7089 -0.4585

JOB |

Energies

Energy Value Units
SCF Done: -1385.87949650 Eh
Zero-point correction 0.287484 Eh
Thermal correction to Energy 0.315243 Eh
Thermal correction to Enthalpy 0.316187 Eh
Thermal correction to Gibbs Free Energy 0.224971 Eh
Sum of electronic and zero-point Energies -1385.592012 Eh
Sum of electronic and thermal Energies -1385.564254 Eh
Sum of electronic and thermal Enthalpies -1385.563309 Eh
Sum of electronic and thermal Free Energies -1385.654525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5987 0.2051 -0.5104 4.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8208 -136.4572 -150.7816 -26.9908 10.0281 -0.5678

Report data Creative Commons License
This HTML file Creative Commons License