GENERAL INFO

Title: 000291766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO6
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: -1128.24206123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6656 -2.1762 -1.3220 3.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5008 -131.3384 -136.2118 -6.6744 8.1410 3.6740

JOB |

Energies

Energy Value Units
SCF Done: -1128.24202531 Eh
Zero-point correction 0.371223 Eh
Thermal correction to Energy 0.396986 Eh
Thermal correction to Enthalpy 0.397930 Eh
Thermal correction to Gibbs Free Energy 0.309426 Eh
Sum of electronic and zero-point Energies -1127.870803 Eh
Sum of electronic and thermal Energies -1127.845040 Eh
Sum of electronic and thermal Enthalpies -1127.844095 Eh
Sum of electronic and thermal Free Energies -1127.932599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1935 2.4720 -1.3124 3.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1389 -133.5951 -136.2371 -4.2588 -8.0254 -4.2981

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