GENERAL INFO

Title: 000272752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171009
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: -784.065939474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9095 -1.3686 0.0482 2.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1478 -98.9478 -107.4726 9.1608 7.9241 -7.7482

JOB |

Energies

Energy Value Units
SCF Done: -784.065937377 Eh
Zero-point correction 0.271418 Eh
Thermal correction to Energy 0.288199 Eh
Thermal correction to Enthalpy 0.289143 Eh
Thermal correction to Gibbs Free Energy 0.226287 Eh
Sum of electronic and zero-point Energies -783.794519 Eh
Sum of electronic and thermal Energies -783.777738 Eh
Sum of electronic and thermal Enthalpies -783.776794 Eh
Sum of electronic and thermal Free Energies -783.839650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8987 -0.7229 -1.1800 2.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1527 -106.0940 -96.8244 -16.6661 1.4943 2.9636

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