GENERAL INFO

Title: 000212916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N2O4
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: -959.509785298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6405 -1.2046 -0.6728 2.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3068 -112.6873 -135.9365 2.8706 -2.3091 -2.8149

JOB |

Energies

Energy Value Units
SCF Done: -959.509632582 Eh
Zero-point correction 0.414784 Eh
Thermal correction to Energy 0.438802 Eh
Thermal correction to Enthalpy 0.439746 Eh
Thermal correction to Gibbs Free Energy 0.357976 Eh
Sum of electronic and zero-point Energies -959.094848 Eh
Sum of electronic and thermal Energies -959.070831 Eh
Sum of electronic and thermal Enthalpies -959.069887 Eh
Sum of electronic and thermal Free Energies -959.151657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5127 -1.5192 0.0245 2.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9896 -121.3547 -126.7764 3.7803 -1.5482 -11.9343

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