GENERAL INFO

Title: 000251888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154686
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: -897.215993888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -1.8429 2.4067 3.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6819 -92.7602 -111.3478 0.0176 -0.0364 4.6160

JOB |

Energies

Energy Value Units
SCF Done: -897.215914123 Eh
Zero-point correction 0.279635 Eh
Thermal correction to Energy 0.298446 Eh
Thermal correction to Enthalpy 0.299390 Eh
Thermal correction to Gibbs Free Energy 0.231268 Eh
Sum of electronic and zero-point Energies -896.936279 Eh
Sum of electronic and thermal Energies -896.917468 Eh
Sum of electronic and thermal Enthalpies -896.916524 Eh
Sum of electronic and thermal Free Energies -896.984646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 1.1928 -2.7865 3.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6835 -92.2184 -112.2039 0.0088 0.0020 0.1901

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