GENERAL INFO

Title: 000048406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -801.066757627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4467 0.9899 -0.8294 1.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0940 -105.9269 -103.1181 0.8102 5.5464 -1.8506

JOB |

Energies

Energy Value Units
SCF Done: -801.066731154 Eh
Zero-point correction 0.266673 Eh
Thermal correction to Energy 0.282550 Eh
Thermal correction to Enthalpy 0.283494 Eh
Thermal correction to Gibbs Free Energy 0.223468 Eh
Sum of electronic and zero-point Energies -800.800058 Eh
Sum of electronic and thermal Energies -800.784181 Eh
Sum of electronic and thermal Enthalpies -800.783237 Eh
Sum of electronic and thermal Free Energies -800.843263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4311 -1.0351 -0.8005 1.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8136 -105.9961 -103.3190 0.5946 -5.4208 2.0693

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