GENERAL INFO

Title: 000100289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1 O 7
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: -1205.59458366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0228 -3.4723 -1.0622 5.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5093 -138.7928 -151.7785 9.3472 18.7882 -1.6098

JOB |

Energies

Energy Value Units
SCF Done: -1205.59447648 Eh
Zero-point correction 0.418915 Eh
Thermal correction to Energy 0.445110 Eh
Thermal correction to Enthalpy 0.446054 Eh
Thermal correction to Gibbs Free Energy 0.363245 Eh
Sum of electronic and zero-point Energies -1205.175562 Eh
Sum of electronic and thermal Energies -1205.149367 Eh
Sum of electronic and thermal Enthalpies -1205.148423 Eh
Sum of electronic and thermal Free Energies -1205.231232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5834 3.3467 2.3075 5.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5950 -137.8545 -148.3582 -5.0661 -22.5737 4.6737

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