GENERAL INFO

Title: 000227264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -876.188089704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8723 3.1068 0.2770 3.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2458 -114.1070 -103.6678 -4.8465 -5.7400 1.0053

JOB |

Energies

Energy Value Units
SCF Done: -876.188088665 Eh
Zero-point correction 0.271182 Eh
Thermal correction to Energy 0.287560 Eh
Thermal correction to Enthalpy 0.288505 Eh
Thermal correction to Gibbs Free Energy 0.227307 Eh
Sum of electronic and zero-point Energies -875.916906 Eh
Sum of electronic and thermal Energies -875.900528 Eh
Sum of electronic and thermal Enthalpies -875.899584 Eh
Sum of electronic and thermal Free Energies -875.960781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4991 -2.0867 2.5751 3.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5043 -109.5994 -108.0856 2.3728 4.5030 4.6882

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