GENERAL INFO

Title: 000226563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO5
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: -932.928363230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9481 -2.9614 -0.3419 4.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0600 -116.8234 -103.8608 -18.5194 2.9318 8.2528

JOB |

Energies

Energy Value Units
SCF Done: -932.928273255 Eh
Zero-point correction 0.242194 Eh
Thermal correction to Energy 0.258698 Eh
Thermal correction to Enthalpy 0.259642 Eh
Thermal correction to Gibbs Free Energy 0.195015 Eh
Sum of electronic and zero-point Energies -932.686080 Eh
Sum of electronic and thermal Energies -932.669575 Eh
Sum of electronic and thermal Enthalpies -932.668631 Eh
Sum of electronic and thermal Free Energies -932.733258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9131 -2.9254 0.7756 4.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7063 -119.4116 -101.8673 18.5531 0.0424 -5.8805

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