GENERAL INFO

Title: 000015601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 N 2 O 4
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: -998.766524090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2129 -0.5987 0.0288 0.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8179 -118.4925 -132.3018 0.9893 7.5579 -2.9534

JOB |

Energies

Energy Value Units
SCF Done: -998.766600513 Eh
Zero-point correction 0.441263 Eh
Thermal correction to Energy 0.467656 Eh
Thermal correction to Enthalpy 0.468600 Eh
Thermal correction to Gibbs Free Energy 0.383364 Eh
Sum of electronic and zero-point Energies -998.325338 Eh
Sum of electronic and thermal Energies -998.298944 Eh
Sum of electronic and thermal Enthalpies -998.298000 Eh
Sum of electronic and thermal Free Energies -998.383237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6161 -0.1516 0.0067 0.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9082 -117.8061 -134.8488 -0.1407 1.4836 -5.1710

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