GENERAL INFO

Title: 000229729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H32N2O4
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: -961.748261382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 3.8145 -0.0026 3.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5219 -122.3301 -121.5115 0.0058 30.1062 0.0264

JOB |

Energies

Energy Value Units
SCF Done: -961.748263556 Eh
Zero-point correction 0.456843 Eh
Thermal correction to Energy 0.483871 Eh
Thermal correction to Enthalpy 0.484816 Eh
Thermal correction to Gibbs Free Energy 0.393413 Eh
Sum of electronic and zero-point Energies -961.291421 Eh
Sum of electronic and thermal Energies -961.264392 Eh
Sum of electronic and thermal Enthalpies -961.263448 Eh
Sum of electronic and thermal Free Energies -961.354850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 3.8145 -0.0006 3.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6269 -122.4139 -121.4065 0.0030 30.0798 0.0003

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