GENERAL INFO

Title: 000244355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149290
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: -1009.05495931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1503 -0.8099 -1.1513 5.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5350 -128.8520 -121.6581 -10.8366 10.1349 -5.5477

JOB |

Energies

Energy Value Units
SCF Done: -1009.05492494 Eh
Zero-point correction 0.256713 Eh
Thermal correction to Energy 0.273433 Eh
Thermal correction to Enthalpy 0.274378 Eh
Thermal correction to Gibbs Free Energy 0.210953 Eh
Sum of electronic and zero-point Energies -1008.798212 Eh
Sum of electronic and thermal Energies -1008.781491 Eh
Sum of electronic and thermal Enthalpies -1008.780547 Eh
Sum of electronic and thermal Free Energies -1008.843972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1523 -0.7547 -1.1818 5.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7937 -128.2831 -122.3180 -11.4554 9.4879 -5.8784

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