GENERAL INFO

Title: 000228014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO5
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: -894.892678132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7826 4.7825 -0.1275 5.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5036 -103.9195 -104.5739 -7.8414 -0.3381 -0.0895

JOB |

Energies

Energy Value Units
SCF Done: -894.892682108 Eh
Zero-point correction 0.234265 Eh
Thermal correction to Energy 0.251966 Eh
Thermal correction to Enthalpy 0.252910 Eh
Thermal correction to Gibbs Free Energy 0.187176 Eh
Sum of electronic and zero-point Energies -894.658417 Eh
Sum of electronic and thermal Energies -894.640716 Eh
Sum of electronic and thermal Enthalpies -894.639772 Eh
Sum of electronic and thermal Free Energies -894.705506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7486 -4.8038 0.0050 5.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4847 -104.0700 -104.5858 -7.7570 0.0048 0.0018

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