GENERAL INFO

Title: 000171784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 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: -876.197385343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2308 2.7774 -0.5426 2.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6679 -114.5916 -105.0894 5.3209 -7.2207 0.1093

JOB |

Energies

Energy Value Units
SCF Done: -876.197409158 Eh
Zero-point correction 0.271933 Eh
Thermal correction to Energy 0.288974 Eh
Thermal correction to Enthalpy 0.289919 Eh
Thermal correction to Gibbs Free Energy 0.227123 Eh
Sum of electronic and zero-point Energies -875.925477 Eh
Sum of electronic and thermal Energies -875.908435 Eh
Sum of electronic and thermal Enthalpies -875.907491 Eh
Sum of electronic and thermal Free Energies -875.970286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1600 -2.8331 0.0926 2.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8376 -113.8065 -104.7732 6.6793 5.5531 2.8130

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