GENERAL INFO

Title: 000077228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48225
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: -800.990167593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0628 1.5552 -0.1532 2.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4657 -121.4435 -101.3145 1.8066 -3.0033 -1.3254

JOB |

Energies

Energy Value Units
SCF Done: -800.990177806 Eh
Zero-point correction 0.264543 Eh
Thermal correction to Energy 0.281258 Eh
Thermal correction to Enthalpy 0.282203 Eh
Thermal correction to Gibbs Free Energy 0.218172 Eh
Sum of electronic and zero-point Energies -800.725635 Eh
Sum of electronic and thermal Energies -800.708919 Eh
Sum of electronic and thermal Enthalpies -800.707975 Eh
Sum of electronic and thermal Free Energies -800.772006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0946 -1.4862 -0.3222 2.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6674 -121.5036 -101.2494 0.6602 3.1882 -0.9084

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