GENERAL INFO

Title: 000244426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H29NO7
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: -1206.84698680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8474 0.9089 2.1054 3.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4808 -149.6423 -141.7348 1.3672 -15.0445 15.9532

JOB |

Energies

Energy Value Units
SCF Done: -1206.84696772 Eh
Zero-point correction 0.443816 Eh
Thermal correction to Energy 0.470476 Eh
Thermal correction to Enthalpy 0.471420 Eh
Thermal correction to Gibbs Free Energy 0.385311 Eh
Sum of electronic and zero-point Energies -1206.403152 Eh
Sum of electronic and thermal Energies -1206.376492 Eh
Sum of electronic and thermal Enthalpies -1206.375548 Eh
Sum of electronic and thermal Free Energies -1206.461657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8075 -1.2026 -2.0108 3.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9011 -151.9885 -140.8043 0.5335 12.4787 17.5333

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