GENERAL INFO

Title: 000206579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123979
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -958.906163140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.0076 -2.7496 2.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
239.6605 -112.1925 -98.7633 16.2737 -0.0467 0.0309

JOB |

Energies

Energy Value Units
SCF Done: -958.906097636 Eh
Zero-point correction 0.418168 Eh
Thermal correction to Energy 0.440509 Eh
Thermal correction to Enthalpy 0.441453 Eh
Thermal correction to Gibbs Free Energy 0.365768 Eh
Sum of electronic and zero-point Energies -958.487930 Eh
Sum of electronic and thermal Energies -958.465589 Eh
Sum of electronic and thermal Enthalpies -958.464645 Eh
Sum of electronic and thermal Free Energies -958.540330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 4.6158 -0.0381 4.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
240.1372 -97.3343 -112.6697 -0.0855 -9.8212 -0.1338

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