GENERAL INFO

Title: 000246862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO5
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: -897.228824857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3078 -4.0115 -2.0053 4.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4113 -119.4490 -107.8041 8.7812 -2.8820 4.0171

JOB |

Energies

Energy Value Units
SCF Done: -897.228819371 Eh
Zero-point correction 0.280545 Eh
Thermal correction to Energy 0.299492 Eh
Thermal correction to Enthalpy 0.300436 Eh
Thermal correction to Gibbs Free Energy 0.232378 Eh
Sum of electronic and zero-point Energies -896.948274 Eh
Sum of electronic and thermal Energies -896.929328 Eh
Sum of electronic and thermal Enthalpies -896.928383 Eh
Sum of electronic and thermal Free Energies -896.996441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2902 -3.9999 -2.0395 4.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4130 -119.9059 -107.5337 8.8489 -2.5137 4.1431

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