GENERAL INFO

Title: 000235997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO6
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: -896.291103798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1405 -0.2357 0.9012 3.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3373 -96.7912 -109.4846 11.8566 -3.4358 -0.4258

JOB |

Energies

Energy Value Units
SCF Done: -896.291087617 Eh
Zero-point correction 0.270151 Eh
Thermal correction to Energy 0.290301 Eh
Thermal correction to Enthalpy 0.291245 Eh
Thermal correction to Gibbs Free Energy 0.220141 Eh
Sum of electronic and zero-point Energies -896.020937 Eh
Sum of electronic and thermal Energies -896.000787 Eh
Sum of electronic and thermal Enthalpies -895.999842 Eh
Sum of electronic and thermal Free Energies -896.070946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9806 0.8756 -1.0394 3.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9210 -92.0811 -108.6045 -13.3228 5.1375 -1.2708

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