GENERAL INFO

Title: 000187298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 3 O 8
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: -1350.93749706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2828 -0.7892 0.9990 8.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8390 -156.5441 -160.9764 -27.2451 -0.2570 1.9768

JOB |

Energies

Energy Value Units
SCF Done: -1350.93733584 Eh
Zero-point correction 0.409990 Eh
Thermal correction to Energy 0.437432 Eh
Thermal correction to Enthalpy 0.438376 Eh
Thermal correction to Gibbs Free Energy 0.351421 Eh
Sum of electronic and zero-point Energies -1350.527346 Eh
Sum of electronic and thermal Energies -1350.499904 Eh
Sum of electronic and thermal Enthalpies -1350.498960 Eh
Sum of electronic and thermal Free Energies -1350.585915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2603 -1.3888 0.2659 8.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0053 -150.9326 -162.0149 -28.3108 1.9748 3.7803

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