GENERAL INFO

Title: 000245419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H31NO3
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: -907.557118686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5827 2.9915 -0.5628 3.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6404 -124.3172 -131.5164 -5.4246 3.4198 4.1130

JOB |

Energies

Energy Value Units
SCF Done: -907.557043525 Eh
Zero-point correction 0.448331 Eh
Thermal correction to Energy 0.473333 Eh
Thermal correction to Enthalpy 0.474277 Eh
Thermal correction to Gibbs Free Energy 0.387572 Eh
Sum of electronic and zero-point Energies -907.108712 Eh
Sum of electronic and thermal Energies -907.083711 Eh
Sum of electronic and thermal Enthalpies -907.082767 Eh
Sum of electronic and thermal Free Energies -907.169471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8981 2.9055 0.5986 3.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6760 -125.1588 -131.6977 3.3408 2.7836 -4.3761

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