GENERAL INFO

Title: 000206574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123982
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: -897.195374740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1058 7.4812 3.0410 9.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8332 -110.8301 -108.5726 -5.1579 1.2401 -3.2745

JOB |

Energies

Energy Value Units
SCF Done: -897.195310466 Eh
Zero-point correction 0.279420 Eh
Thermal correction to Energy 0.298742 Eh
Thermal correction to Enthalpy 0.299686 Eh
Thermal correction to Gibbs Free Energy 0.228053 Eh
Sum of electronic and zero-point Energies -896.915891 Eh
Sum of electronic and thermal Energies -896.896568 Eh
Sum of electronic and thermal Enthalpies -896.895624 Eh
Sum of electronic and thermal Free Energies -896.967258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1068 -7.9606 -1.3569 9.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8866 -112.3736 -106.3879 -3.5705 -1.3277 1.6145

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