GENERAL INFO

Title: 000291969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO4
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: -784.023641066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2014 4.2503 0.9194 4.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4467 -124.3974 -97.1167 -0.9637 0.9976 8.1006

JOB |

Energies

Energy Value Units
SCF Done: -784.023588019 Eh
Zero-point correction 0.266441 Eh
Thermal correction to Energy 0.284541 Eh
Thermal correction to Enthalpy 0.285485 Eh
Thermal correction to Gibbs Free Energy 0.219134 Eh
Sum of electronic and zero-point Energies -783.757147 Eh
Sum of electronic and thermal Energies -783.739047 Eh
Sum of electronic and thermal Enthalpies -783.738103 Eh
Sum of electronic and thermal Free Energies -783.804454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8439 -3.9693 1.5758 4.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9473 -124.6756 -96.0321 -9.1775 -0.6087 -2.4494

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