GENERAL INFO

Title: 000258224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2O4
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: -956.981036105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 6.5046 -0.0720 6.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6871 -98.5357 -128.5448 0.0084 -0.3011 -0.2732

JOB |

Energies

Energy Value Units
SCF Done: -956.981055113 Eh
Zero-point correction 0.369454 Eh
Thermal correction to Energy 0.392565 Eh
Thermal correction to Enthalpy 0.393510 Eh
Thermal correction to Gibbs Free Energy 0.315096 Eh
Sum of electronic and zero-point Energies -956.611602 Eh
Sum of electronic and thermal Energies -956.588490 Eh
Sum of electronic and thermal Enthalpies -956.587546 Eh
Sum of electronic and thermal Free Energies -956.665959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -6.5043 0.0650 6.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1900 -98.8030 -129.0398 -0.0232 -3.2868 -0.2442

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