GENERAL INFO

Title: 000293077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O4
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: -913.018586470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4222 -0.5630 -6.7514 11.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6355 -102.3392 -116.4642 -22.1180 2.6760 -0.3087

JOB |

Energies

Energy Value Units
SCF Done: -913.018524220 Eh
Zero-point correction 0.252685 Eh
Thermal correction to Energy 0.270631 Eh
Thermal correction to Enthalpy 0.271575 Eh
Thermal correction to Gibbs Free Energy 0.202894 Eh
Sum of electronic and zero-point Energies -912.765839 Eh
Sum of electronic and thermal Energies -912.747893 Eh
Sum of electronic and thermal Enthalpies -912.746949 Eh
Sum of electronic and thermal Free Energies -912.815630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3772 3.8484 -3.4885 11.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2081 -103.8263 -117.4616 -13.5598 -18.2061 4.2509

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