GENERAL INFO

Title: 000205819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO5
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: -1052.95519473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2400 0.9131 -2.5017 4.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8476 -123.2857 -130.5225 -6.4040 8.9246 9.9025

JOB |

Energies

Energy Value Units
SCF Done: -1052.95506249 Eh
Zero-point correction 0.369495 Eh
Thermal correction to Energy 0.392407 Eh
Thermal correction to Enthalpy 0.393351 Eh
Thermal correction to Gibbs Free Energy 0.314999 Eh
Sum of electronic and zero-point Energies -1052.585568 Eh
Sum of electronic and thermal Energies -1052.562655 Eh
Sum of electronic and thermal Enthalpies -1052.561711 Eh
Sum of electronic and thermal Free Energies -1052.640064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2988 1.8285 1.8343 4.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6250 -118.8612 -135.3190 -3.8478 -10.2857 -7.2445

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