GENERAL INFO

Title: 000261347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N2O4
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: -1036.75674268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8163 -0.2707 0.1429 0.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8650 -125.0644 -139.1798 -1.3096 0.2655 -0.9777

JOB |

Energies

Energy Value Units
SCF Done: -1036.75665531 Eh
Zero-point correction 0.449256 Eh
Thermal correction to Energy 0.474872 Eh
Thermal correction to Enthalpy 0.475816 Eh
Thermal correction to Gibbs Free Energy 0.389614 Eh
Sum of electronic and zero-point Energies -1036.307399 Eh
Sum of electronic and thermal Energies -1036.281783 Eh
Sum of electronic and thermal Enthalpies -1036.280839 Eh
Sum of electronic and thermal Free Energies -1036.367042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7764 -0.3424 -0.1979 0.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6812 -125.2183 -139.0705 0.4735 -0.9854 1.3256

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