GENERAL INFO

Title: 000272762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO4
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: -857.803794215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3842 -3.0431 -1.7359 4.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9040 -103.7144 -108.4411 3.0284 2.4504 6.2098

JOB |

Energies

Energy Value Units
SCF Done: -857.803784797 Eh
Zero-point correction 0.237008 Eh
Thermal correction to Energy 0.253029 Eh
Thermal correction to Enthalpy 0.253974 Eh
Thermal correction to Gibbs Free Energy 0.192393 Eh
Sum of electronic and zero-point Energies -857.566777 Eh
Sum of electronic and thermal Energies -857.550755 Eh
Sum of electronic and thermal Enthalpies -857.549811 Eh
Sum of electronic and thermal Free Energies -857.611392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2542 3.5835 -0.5417 4.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8255 -100.7567 -111.8319 3.0152 -1.3379 -3.3137

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