GENERAL INFO

Title: 000269436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163629
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: -820.883676892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7216 2.9886 0.9398 3.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9309 -108.5524 -100.3053 -1.1185 6.3409 -1.2482

JOB |

Energies

Energy Value Units
SCF Done: -820.883675446 Eh
Zero-point correction 0.252777 Eh
Thermal correction to Energy 0.270698 Eh
Thermal correction to Enthalpy 0.271642 Eh
Thermal correction to Gibbs Free Energy 0.205461 Eh
Sum of electronic and zero-point Energies -820.630898 Eh
Sum of electronic and thermal Energies -820.612978 Eh
Sum of electronic and thermal Enthalpies -820.612034 Eh
Sum of electronic and thermal Free Energies -820.678215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7884 -3.0891 0.4138 3.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9238 -107.9242 -98.0467 -0.6317 -8.9488 -0.4298

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