GENERAL INFO

Title: 000003188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -1071.46398040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5583 0.9855 1.9300 3.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4804 -132.1730 -138.9967 -9.0225 -0.0929 -2.3046

JOB |

Energies

Energy Value Units
SCF Done: -1071.46398494 Eh
Zero-point correction 0.400218 Eh
Thermal correction to Energy 0.426105 Eh
Thermal correction to Enthalpy 0.427049 Eh
Thermal correction to Gibbs Free Energy 0.338819 Eh
Sum of electronic and zero-point Energies -1071.063766 Eh
Sum of electronic and thermal Energies -1071.037880 Eh
Sum of electronic and thermal Enthalpies -1071.036936 Eh
Sum of electronic and thermal Free Energies -1071.125166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7066 0.5557 1.8999 3.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4803 -132.7628 -139.8355 -8.3701 -0.8541 -1.9809

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