GENERAL INFO

Title: 000286520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO4
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: -856.575778924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9682 2.1542 -0.5881 2.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7877 -114.6311 -105.3206 6.7529 -2.9419 -4.6948

JOB |

Energies

Energy Value Units
SCF Done: -856.575773352 Eh
Zero-point correction 0.214269 Eh
Thermal correction to Energy 0.230449 Eh
Thermal correction to Enthalpy 0.231393 Eh
Thermal correction to Gibbs Free Energy 0.168814 Eh
Sum of electronic and zero-point Energies -856.361504 Eh
Sum of electronic and thermal Energies -856.345324 Eh
Sum of electronic and thermal Enthalpies -856.344380 Eh
Sum of electronic and thermal Free Energies -856.406959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9210 2.2015 0.5684 2.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9251 -114.9153 -105.4891 -5.6366 -2.7078 4.6873

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