GENERAL INFO

Title: 000272607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171104
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: -913.019821914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4671 -4.2660 3.2907 5.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1238 -119.5551 -100.8690 0.4286 1.1886 8.8906

JOB |

Energies

Energy Value Units
SCF Done: -913.019822764 Eh
Zero-point correction 0.253034 Eh
Thermal correction to Energy 0.271134 Eh
Thermal correction to Enthalpy 0.272078 Eh
Thermal correction to Gibbs Free Energy 0.203756 Eh
Sum of electronic and zero-point Energies -912.766789 Eh
Sum of electronic and thermal Energies -912.748689 Eh
Sum of electronic and thermal Enthalpies -912.747745 Eh
Sum of electronic and thermal Free Energies -912.816067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1020 3.4547 4.1596 5.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1901 -114.3501 -105.8076 2.5875 0.0752 -11.7471

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