GENERAL INFO

Title: 000196378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 2 O 5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -951.587607471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.3795 -0.2409 -1.5982 26.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.8192 -100.1891 -104.2153 4.2016 3.8944 -0.6451

JOB |

Energies

Energy Value Units
SCF Done: -951.587621910 Eh
Zero-point correction 0.286871 Eh
Thermal correction to Energy 0.306029 Eh
Thermal correction to Enthalpy 0.306974 Eh
Thermal correction to Gibbs Free Energy 0.236152 Eh
Sum of electronic and zero-point Energies -951.300751 Eh
Sum of electronic and thermal Energies -951.281592 Eh
Sum of electronic and thermal Enthalpies -951.280648 Eh
Sum of electronic and thermal Free Energies -951.351470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.3348 1.6496 1.3353 24.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6390 -100.1822 -101.5945 4.9591 15.6706 2.2243

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