GENERAL INFO

Title: 000113300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 3
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: -762.977016094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5899 0.6413 -2.3898 2.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9013 -80.4983 -98.9355 -23.9941 -5.6927 -8.0390

JOB |

Energies

Energy Value Units
SCF Done: -762.977045762 Eh
Zero-point correction 0.260431 Eh
Thermal correction to Energy 0.277579 Eh
Thermal correction to Enthalpy 0.278523 Eh
Thermal correction to Gibbs Free Energy 0.213930 Eh
Sum of electronic and zero-point Energies -762.716615 Eh
Sum of electronic and thermal Energies -762.699467 Eh
Sum of electronic and thermal Enthalpies -762.698523 Eh
Sum of electronic and thermal Free Energies -762.763115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6655 -0.7716 -2.2982 2.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3738 -79.2678 -99.5665 -23.3900 7.4193 7.2911

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