GENERAL INFO

Title: 000160244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 2 O 11
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: -1561.57009888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7143 -3.4059 -2.7444 7.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1682 -159.3265 -170.1918 -14.4370 -5.8727 12.8221

JOB |

Energies

Energy Value Units
SCF Done: -1561.56987883 Eh
Zero-point correction 0.453181 Eh
Thermal correction to Energy 0.484933 Eh
Thermal correction to Enthalpy 0.485878 Eh
Thermal correction to Gibbs Free Energy 0.388799 Eh
Sum of electronic and zero-point Energies -1561.116698 Eh
Sum of electronic and thermal Energies -1561.084945 Eh
Sum of electronic and thermal Enthalpies -1561.084001 Eh
Sum of electronic and thermal Free Energies -1561.181080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9525 3.4996 2.0245 7.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9310 -159.5593 -171.8359 14.9120 9.1239 11.0271

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