GENERAL INFO

Title: 000294816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO4
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: -820.929247197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5582 -0.1260 1.0497 1.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5868 -83.3436 -104.9441 -0.8918 6.9978 -0.8484

JOB |

Energies

Energy Value Units
SCF Done: -820.929255273 Eh
Zero-point correction 0.254107 Eh
Thermal correction to Energy 0.271349 Eh
Thermal correction to Enthalpy 0.272293 Eh
Thermal correction to Gibbs Free Energy 0.205692 Eh
Sum of electronic and zero-point Energies -820.675148 Eh
Sum of electronic and thermal Energies -820.657907 Eh
Sum of electronic and thermal Enthalpies -820.656962 Eh
Sum of electronic and thermal Free Energies -820.723563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5354 -0.1617 1.0567 1.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1507 -83.3708 -105.1266 -1.4461 6.7521 -0.3005

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