GENERAL INFO

Title: 000274165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO4
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: -781.672268990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0226 -2.3971 1.0670 3.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6693 -102.7331 -91.8652 1.6132 -7.9273 10.9149

JOB |

Energies

Energy Value Units
SCF Done: -781.672251475 Eh
Zero-point correction 0.226656 Eh
Thermal correction to Energy 0.241210 Eh
Thermal correction to Enthalpy 0.242154 Eh
Thermal correction to Gibbs Free Energy 0.182911 Eh
Sum of electronic and zero-point Energies -781.445596 Eh
Sum of electronic and thermal Energies -781.431042 Eh
Sum of electronic and thermal Enthalpies -781.430097 Eh
Sum of electronic and thermal Free Energies -781.489341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0258 -2.5345 -0.6692 3.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9819 -104.6460 -88.7675 -2.6771 -8.6764 -9.6168

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