GENERAL INFO

Title: 000089605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57950
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: -876.224049246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1081 -0.1558 -0.0431 0.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5768 -114.1298 -99.7812 -1.2560 8.3350 13.9753

JOB |

Energies

Energy Value Units
SCF Done: -876.224047804 Eh
Zero-point correction 0.271217 Eh
Thermal correction to Energy 0.289780 Eh
Thermal correction to Enthalpy 0.290724 Eh
Thermal correction to Gibbs Free Energy 0.221194 Eh
Sum of electronic and zero-point Energies -875.952831 Eh
Sum of electronic and thermal Energies -875.934268 Eh
Sum of electronic and thermal Enthalpies -875.933323 Eh
Sum of electronic and thermal Free Energies -876.002853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1085 0.1567 -0.0395 0.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4609 -113.3399 -100.7245 -0.7609 -8.1935 -14.4060

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