GENERAL INFO

Title: 000049866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 O 6
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: -1126.96098715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6561 -0.4523 -1.8946 2.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6783 -110.6047 -141.3003 -5.7944 -5.7988 4.0127

JOB |

Energies

Energy Value Units
SCF Done: -1126.96097883 Eh
Zero-point correction 0.349980 Eh
Thermal correction to Energy 0.374626 Eh
Thermal correction to Enthalpy 0.375570 Eh
Thermal correction to Gibbs Free Energy 0.292922 Eh
Sum of electronic and zero-point Energies -1126.610999 Eh
Sum of electronic and thermal Energies -1126.586353 Eh
Sum of electronic and thermal Enthalpies -1126.585409 Eh
Sum of electronic and thermal Free Energies -1126.668057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4344 -0.7729 1.8538 2.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2873 -115.4921 -142.0066 9.8787 -5.4959 0.1895

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