GENERAL INFO

Title: 000035747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 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: -1109.49166852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6435 0.3711 3.3251 3.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0076 -129.2228 -140.6037 -2.9442 -1.6921 -4.7486

JOB |

Energies

Energy Value Units
SCF Done: -1109.49155758 Eh
Zero-point correction 0.405104 Eh
Thermal correction to Energy 0.431764 Eh
Thermal correction to Enthalpy 0.432708 Eh
Thermal correction to Gibbs Free Energy 0.345290 Eh
Sum of electronic and zero-point Energies -1109.086454 Eh
Sum of electronic and thermal Energies -1109.059794 Eh
Sum of electronic and thermal Enthalpies -1109.058850 Eh
Sum of electronic and thermal Free Energies -1109.146267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8832 0.0762 -3.2909 3.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3451 -127.7644 -142.1510 2.3456 -1.3222 3.4408

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