GENERAL INFO

Title: 000206576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO6
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: -1011.58055180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3693 0.6213 -0.0299 3.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5296 -108.8732 -115.0983 -9.3818 11.6233 7.4879

JOB |

Energies

Energy Value Units
SCF Done: -1011.58053419 Eh
Zero-point correction 0.311435 Eh
Thermal correction to Energy 0.333319 Eh
Thermal correction to Enthalpy 0.334263 Eh
Thermal correction to Gibbs Free Energy 0.257080 Eh
Sum of electronic and zero-point Energies -1011.269099 Eh
Sum of electronic and thermal Energies -1011.247216 Eh
Sum of electronic and thermal Enthalpies -1011.246271 Eh
Sum of electronic and thermal Free Energies -1011.323454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3202 0.4910 -0.6895 3.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4924 -107.1262 -112.1047 8.4816 6.2387 -4.4649

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