GENERAL INFO

Title: 000131930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74952
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: -1561.59610064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3996 -1.3819 1.9008 4.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9966 -181.3766 -159.4295 -27.5300 -7.9899 -2.9260

JOB |

Energies

Energy Value Units
SCF Done: -1561.59607694 Eh
Zero-point correction 0.455534 Eh
Thermal correction to Energy 0.487114 Eh
Thermal correction to Enthalpy 0.488058 Eh
Thermal correction to Gibbs Free Energy 0.391446 Eh
Sum of electronic and zero-point Energies -1561.140543 Eh
Sum of electronic and thermal Energies -1561.108963 Eh
Sum of electronic and thermal Enthalpies -1561.108019 Eh
Sum of electronic and thermal Free Energies -1561.204631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4470 -2.1666 -0.7106 4.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2604 -170.6707 -170.1257 17.4863 -22.4625 11.5003

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