GENERAL INFO

Title: 000220874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -781.673029019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5441 0.7434 -1.1916 1.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2367 -95.1491 -84.3074 9.3090 -0.9802 -6.1914

JOB |

Energies

Energy Value Units
SCF Done: -781.673042647 Eh
Zero-point correction 0.226114 Eh
Thermal correction to Energy 0.241920 Eh
Thermal correction to Enthalpy 0.242864 Eh
Thermal correction to Gibbs Free Energy 0.179638 Eh
Sum of electronic and zero-point Energies -781.446929 Eh
Sum of electronic and thermal Energies -781.431122 Eh
Sum of electronic and thermal Enthalpies -781.430178 Eh
Sum of electronic and thermal Free Energies -781.493404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7524 -1.2797 0.2564 1.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6678 -84.7972 -97.3929 -5.4625 -4.4631 -5.6834

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