GENERAL INFO

Title: 000275331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192036
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: -800.968716066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0995 3.8850 1.7966 4.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0802 -83.5289 -109.5866 -4.1698 -6.7190 -2.2019

JOB |

Energies

Energy Value Units
SCF Done: -800.968664568 Eh
Zero-point correction 0.263516 Eh
Thermal correction to Energy 0.281783 Eh
Thermal correction to Enthalpy 0.282727 Eh
Thermal correction to Gibbs Free Energy 0.212225 Eh
Sum of electronic and zero-point Energies -800.705148 Eh
Sum of electronic and thermal Energies -800.686882 Eh
Sum of electronic and thermal Enthalpies -800.685937 Eh
Sum of electronic and thermal Free Energies -800.756440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2644 -4.0467 -1.2491 4.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0832 -85.7361 -108.2702 4.3274 6.0116 -5.9318

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