GENERAL INFO

Title: 000163490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 7
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: -1164.07283100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7882 -2.0632 -0.3674 10.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6664 -137.0322 -141.8023 -7.0639 3.0862 -6.3338

JOB |

Energies

Energy Value Units
SCF Done: -1164.07282869 Eh
Zero-point correction 0.352142 Eh
Thermal correction to Energy 0.374356 Eh
Thermal correction to Enthalpy 0.375300 Eh
Thermal correction to Gibbs Free Energy 0.300411 Eh
Sum of electronic and zero-point Energies -1163.720687 Eh
Sum of electronic and thermal Energies -1163.698473 Eh
Sum of electronic and thermal Enthalpies -1163.697529 Eh
Sum of electronic and thermal Free Energies -1163.772417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7925 2.0524 0.3065 10.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2215 -137.2407 -141.8083 7.6071 -2.9936 -6.3407

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