GENERAL INFO

Title: 000200214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 5
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: -988.159977338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0740 -9.8502 -1.0522 10.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5378 -115.9173 -112.9976 8.9287 3.6518 -8.4879

JOB |

Energies

Energy Value Units
SCF Done: -988.159980429 Eh
Zero-point correction 0.256996 Eh
Thermal correction to Energy 0.276617 Eh
Thermal correction to Enthalpy 0.277561 Eh
Thermal correction to Gibbs Free Energy 0.209115 Eh
Sum of electronic and zero-point Energies -987.902984 Eh
Sum of electronic and thermal Energies -987.883364 Eh
Sum of electronic and thermal Enthalpies -987.882419 Eh
Sum of electronic and thermal Free Energies -987.950865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5302 -9.7567 -0.9168 10.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6643 -115.9895 -112.6314 8.7314 3.3244 -7.8139

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