GENERAL INFO

Title: 000261097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO7
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: -1162.87861612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7639 0.9353 2.6187 3.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1382 -123.5343 -129.6046 20.0556 -0.3389 -4.1024

JOB |

Energies

Energy Value Units
SCF Done: -1162.87854383 Eh
Zero-point correction 0.323316 Eh
Thermal correction to Energy 0.347376 Eh
Thermal correction to Enthalpy 0.348320 Eh
Thermal correction to Gibbs Free Energy 0.268132 Eh
Sum of electronic and zero-point Energies -1162.555228 Eh
Sum of electronic and thermal Energies -1162.531168 Eh
Sum of electronic and thermal Enthalpies -1162.530224 Eh
Sum of electronic and thermal Free Energies -1162.610412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9574 0.7818 -2.5300 3.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6342 -123.4880 -133.5277 -17.2254 -10.2854 -0.8842

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