GENERAL INFO

Title: 000187548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 3 O 4
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: -932.682214881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5779 -6.3572 -0.7556 6.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9767 -146.0881 -108.1998 -14.9121 -3.3917 -3.0889

JOB |

Energies

Energy Value Units
SCF Done: -932.682249902 Eh
Zero-point correction 0.306316 Eh
Thermal correction to Energy 0.326488 Eh
Thermal correction to Enthalpy 0.327432 Eh
Thermal correction to Gibbs Free Energy 0.256692 Eh
Sum of electronic and zero-point Energies -932.375934 Eh
Sum of electronic and thermal Energies -932.355762 Eh
Sum of electronic and thermal Enthalpies -932.354818 Eh
Sum of electronic and thermal Free Energies -932.425558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5046 -6.2883 1.2324 6.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7116 -148.4736 -110.5169 -5.0895 -1.7762 10.6621

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