GENERAL INFO

Title: 000260838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O3
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: -800.943664322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2388 4.7235 -0.1329 4.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4474 -107.6072 -99.4897 7.2897 -1.9695 -0.1327

JOB |

Energies

Energy Value Units
SCF Done: -800.943719205 Eh
Zero-point correction 0.262896 Eh
Thermal correction to Energy 0.280697 Eh
Thermal correction to Enthalpy 0.281641 Eh
Thermal correction to Gibbs Free Energy 0.215281 Eh
Sum of electronic and zero-point Energies -800.680824 Eh
Sum of electronic and thermal Energies -800.663023 Eh
Sum of electronic and thermal Enthalpies -800.662078 Eh
Sum of electronic and thermal Free Energies -800.728438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2846 -4.6570 0.7867 4.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7255 -107.0992 -99.6640 -7.9327 3.2848 1.2236

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