GENERAL INFO

Title: 000100481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 O 5
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: -1032.26810828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0253 2.6379 -0.2421 2.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5561 -120.5289 -133.2141 -0.0887 -16.1349 -0.1718

JOB |

Energies

Energy Value Units
SCF Done: -1032.26809886 Eh
Zero-point correction 0.374605 Eh
Thermal correction to Energy 0.397883 Eh
Thermal correction to Enthalpy 0.398827 Eh
Thermal correction to Gibbs Free Energy 0.320796 Eh
Sum of electronic and zero-point Energies -1031.893494 Eh
Sum of electronic and thermal Energies -1031.870216 Eh
Sum of electronic and thermal Enthalpies -1031.869272 Eh
Sum of electronic and thermal Free Energies -1031.947303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0297 2.6347 0.2746 2.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7635 -120.5580 -134.0043 0.2494 -15.7763 0.3304

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