GENERAL INFO

Title: 000281261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO5
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: -1008.89859416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5712 -1.5397 1.8999 7.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8446 -115.3637 -122.2278 19.9344 -7.1101 -2.0045

JOB |

Energies

Energy Value Units
SCF Done: -1008.89853374 Eh
Zero-point correction 0.250826 Eh
Thermal correction to Energy 0.270164 Eh
Thermal correction to Enthalpy 0.271108 Eh
Thermal correction to Gibbs Free Energy 0.201369 Eh
Sum of electronic and zero-point Energies -1008.647708 Eh
Sum of electronic and thermal Energies -1008.628370 Eh
Sum of electronic and thermal Enthalpies -1008.627426 Eh
Sum of electronic and thermal Free Energies -1008.697165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1989 -2.6269 -1.9589 7.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1918 -110.5074 -122.4129 -17.5569 -1.4279 1.9619

Report data Creative Commons License
This HTML file Creative Commons License