GENERAL INFO

Title: 000202922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 5
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: -1054.12284311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8518 0.3741 0.8606 2.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5928 -125.8085 -128.4793 -6.7244 8.6640 1.9816

JOB |

Energies

Energy Value Units
SCF Done: -1054.12280928 Eh
Zero-point correction 0.390841 Eh
Thermal correction to Energy 0.414236 Eh
Thermal correction to Enthalpy 0.415180 Eh
Thermal correction to Gibbs Free Energy 0.335927 Eh
Sum of electronic and zero-point Energies -1053.731969 Eh
Sum of electronic and thermal Energies -1053.708573 Eh
Sum of electronic and thermal Enthalpies -1053.707629 Eh
Sum of electronic and thermal Free Energies -1053.786882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7957 -0.2940 -1.0000 2.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6385 -127.7525 -124.9065 10.1786 1.1361 -1.7565

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