GENERAL INFO

Title: 000270939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26N2O3
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: -844.937987464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3995 -0.9340 -1.6601 3.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2309 -109.5454 -112.6989 0.0783 5.6692 3.1546

JOB |

Energies

Energy Value Units
SCF Done: -844.937930981 Eh
Zero-point correction 0.377617 Eh
Thermal correction to Energy 0.400889 Eh
Thermal correction to Enthalpy 0.401833 Eh
Thermal correction to Gibbs Free Energy 0.321965 Eh
Sum of electronic and zero-point Energies -844.560314 Eh
Sum of electronic and thermal Energies -844.537042 Eh
Sum of electronic and thermal Enthalpies -844.536098 Eh
Sum of electronic and thermal Free Energies -844.615966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0340 1.2367 -2.1090 3.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7591 -110.1665 -113.2279 -1.4994 -5.7529 -2.5132

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