GENERAL INFO

Title: 000295643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO4
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: -819.695602911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2700 3.4682 2.4779 4.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6993 -108.0148 -91.0334 -11.3015 -9.7623 -0.7064

JOB |

Energies

Energy Value Units
SCF Done: -819.695584808 Eh
Zero-point correction 0.229765 Eh
Thermal correction to Energy 0.246807 Eh
Thermal correction to Enthalpy 0.247752 Eh
Thermal correction to Gibbs Free Energy 0.183514 Eh
Sum of electronic and zero-point Energies -819.465820 Eh
Sum of electronic and thermal Energies -819.448777 Eh
Sum of electronic and thermal Enthalpies -819.447833 Eh
Sum of electronic and thermal Free Energies -819.512071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6341 -3.1558 2.5339 4.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0690 -90.1859 -104.9619 13.4911 -9.3681 3.2882

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