GENERAL INFO

Title: 000244834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O5
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: -951.319407891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5692 -3.4577 1.8108 4.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9797 -122.0128 -105.7729 -10.3097 10.0273 -2.3134

JOB |

Energies

Energy Value Units
SCF Done: -951.319354511 Eh
Zero-point correction 0.276274 Eh
Thermal correction to Energy 0.294335 Eh
Thermal correction to Enthalpy 0.295279 Eh
Thermal correction to Gibbs Free Energy 0.228508 Eh
Sum of electronic and zero-point Energies -951.043081 Eh
Sum of electronic and thermal Energies -951.025019 Eh
Sum of electronic and thermal Enthalpies -951.024075 Eh
Sum of electronic and thermal Free Energies -951.090846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2026 -2.0336 3.4808 4.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9742 -119.4724 -110.9646 -3.2629 12.5019 5.4369

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