GENERAL INFO

Title: 000117216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -959.508249177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8735 0.2540 -0.0963 0.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9653 -112.2416 -131.0405 0.6434 18.4218 1.6003

JOB |

Energies

Energy Value Units
SCF Done: -959.508251771 Eh
Zero-point correction 0.414514 Eh
Thermal correction to Energy 0.439666 Eh
Thermal correction to Enthalpy 0.440610 Eh
Thermal correction to Gibbs Free Energy 0.354726 Eh
Sum of electronic and zero-point Energies -959.093738 Eh
Sum of electronic and thermal Energies -959.068586 Eh
Sum of electronic and thermal Enthalpies -959.067642 Eh
Sum of electronic and thermal Free Energies -959.153526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8573 0.2948 0.1223 0.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0715 -112.1944 -132.1129 -0.5554 17.8559 -2.3804

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