GENERAL INFO

Title: 000262707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168252
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: -819.691589945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9703 1.5142 -1.8986 3.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1386 -88.4887 -111.7081 -1.9934 4.0598 5.6099

JOB |

Energies

Energy Value Units
SCF Done: -819.691639767 Eh
Zero-point correction 0.231296 Eh
Thermal correction to Energy 0.247485 Eh
Thermal correction to Enthalpy 0.248429 Eh
Thermal correction to Gibbs Free Energy 0.184186 Eh
Sum of electronic and zero-point Energies -819.460344 Eh
Sum of electronic and thermal Energies -819.444154 Eh
Sum of electronic and thermal Enthalpies -819.443210 Eh
Sum of electronic and thermal Free Energies -819.507454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9469 1.6267 -1.8273 3.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6760 -87.1390 -112.9651 -2.3919 1.7058 4.0820

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