GENERAL INFO

Title: 000258876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H36N2O4
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: -1040.28402960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0451 -3.2374 -0.0076 3.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5226 -134.4335 -135.4600 -0.4557 -10.7705 -0.1374

JOB |

Energies

Energy Value Units
SCF Done: -1040.28389950 Eh
Zero-point correction 0.512894 Eh
Thermal correction to Energy 0.539396 Eh
Thermal correction to Enthalpy 0.540340 Eh
Thermal correction to Gibbs Free Energy 0.453243 Eh
Sum of electronic and zero-point Energies -1039.771005 Eh
Sum of electronic and thermal Energies -1039.744503 Eh
Sum of electronic and thermal Enthalpies -1039.743559 Eh
Sum of electronic and thermal Free Energies -1039.830656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 3.2375 -0.0021 3.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3021 -134.3852 -133.6914 -0.0891 7.9486 -0.0002

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