GENERAL INFO

Title: 000220769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133169
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: -894.779792485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8856 -2.8095 -0.5356 4.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4009 -106.3366 -104.2567 -17.0879 1.0669 -2.3966

JOB |

Energies

Energy Value Units
SCF Done: -894.779741078 Eh
Zero-point correction 0.232806 Eh
Thermal correction to Energy 0.249863 Eh
Thermal correction to Enthalpy 0.250807 Eh
Thermal correction to Gibbs Free Energy 0.186153 Eh
Sum of electronic and zero-point Energies -894.546935 Eh
Sum of electronic and thermal Energies -894.529878 Eh
Sum of electronic and thermal Enthalpies -894.528934 Eh
Sum of electronic and thermal Free Energies -894.593588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0107 1.7481 2.0333 4.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6647 -103.8493 -108.5763 13.8698 10.3730 -2.4700

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