GENERAL INFO

Title: 000269992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173995
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: -819.702751496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2916 0.3092 -2.8509 2.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7975 -95.7109 -97.9682 -5.2765 7.9496 -4.9735

JOB |

Energies

Energy Value Units
SCF Done: -819.702678563 Eh
Zero-point correction 0.230333 Eh
Thermal correction to Energy 0.247115 Eh
Thermal correction to Enthalpy 0.248059 Eh
Thermal correction to Gibbs Free Energy 0.182174 Eh
Sum of electronic and zero-point Energies -819.472346 Eh
Sum of electronic and thermal Energies -819.455564 Eh
Sum of electronic and thermal Enthalpies -819.454620 Eh
Sum of electronic and thermal Free Energies -819.520504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4054 0.3788 -2.8286 2.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9816 -94.6895 -98.8527 -5.7983 7.0035 -5.2282

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