GENERAL INFO

Title: 000127561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 N 2 O 9
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: -1372.08496217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3794 -1.2971 -4.7966 7.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2025 -141.4914 -165.3964 -15.3887 12.2026 4.8738

JOB |

Energies

Energy Value Units
SCF Done: -1372.08498658 Eh
Zero-point correction 0.416069 Eh
Thermal correction to Energy 0.446034 Eh
Thermal correction to Enthalpy 0.446978 Eh
Thermal correction to Gibbs Free Energy 0.351230 Eh
Sum of electronic and zero-point Energies -1371.668918 Eh
Sum of electronic and thermal Energies -1371.638953 Eh
Sum of electronic and thermal Enthalpies -1371.638009 Eh
Sum of electronic and thermal Free Energies -1371.733756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4503 1.7856 4.5530 7.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9590 -143.0047 -166.8693 14.1551 -14.2964 1.1055

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