GENERAL INFO

Title: 000185179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1407.71204067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6285 2.0637 2.7446 6.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3064 -177.5148 -158.1735 -13.5374 -16.5664 2.2711

JOB |

Energies

Energy Value Units
SCF Done: -1407.71205135 Eh
Zero-point correction 0.379660 Eh
Thermal correction to Energy 0.407116 Eh
Thermal correction to Enthalpy 0.408060 Eh
Thermal correction to Gibbs Free Energy 0.318443 Eh
Sum of electronic and zero-point Energies -1407.332392 Eh
Sum of electronic and thermal Energies -1407.304935 Eh
Sum of electronic and thermal Enthalpies -1407.303991 Eh
Sum of electronic and thermal Free Energies -1407.393608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1474 -0.6222 -2.3013 6.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4647 -157.6069 -161.1217 12.8195 -8.5677 -11.7869

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