GENERAL INFO

Title: 000289857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183062
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: -1008.91970276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2908 6.0346 4.8459 7.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3414 -123.9636 -125.6286 -8.7972 -6.2959 -1.5170

JOB |

Energies

Energy Value Units
SCF Done: -1008.91974936 Eh
Zero-point correction 0.251796 Eh
Thermal correction to Energy 0.270050 Eh
Thermal correction to Enthalpy 0.270994 Eh
Thermal correction to Gibbs Free Energy 0.203277 Eh
Sum of electronic and zero-point Energies -1008.667953 Eh
Sum of electronic and thermal Energies -1008.649700 Eh
Sum of electronic and thermal Enthalpies -1008.648756 Eh
Sum of electronic and thermal Free Energies -1008.716472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0642 -7.7447 0.0122 7.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9921 -124.5948 -123.5101 -10.4188 0.0973 -0.0001

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