GENERAL INFO

Title: 000275213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192105
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: -1008.93953946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9672 -0.6591 -0.0768 6.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6456 -120.6303 -115.8324 -21.7941 4.8145 3.9641

JOB |

Energies

Energy Value Units
SCF Done: -1008.93950365 Eh
Zero-point correction 0.251242 Eh
Thermal correction to Energy 0.270400 Eh
Thermal correction to Enthalpy 0.271345 Eh
Thermal correction to Gibbs Free Energy 0.198683 Eh
Sum of electronic and zero-point Energies -1008.688261 Eh
Sum of electronic and thermal Energies -1008.669103 Eh
Sum of electronic and thermal Enthalpies -1008.668159 Eh
Sum of electronic and thermal Free Energies -1008.740821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9838 0.4375 0.2284 6.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4591 -129.0049 -115.4182 -23.6998 3.9368 3.6240

Report data Creative Commons License
This HTML file Creative Commons License