GENERAL INFO

Title: 000233449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO5
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: -822.287649538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7207 0.0087 2.3029 2.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3045 -95.3917 -96.4032 7.6260 1.6221 0.9152

JOB |

Energies

Energy Value Units
SCF Done: -822.287662870 Eh
Zero-point correction 0.288149 Eh
Thermal correction to Energy 0.308257 Eh
Thermal correction to Enthalpy 0.309201 Eh
Thermal correction to Gibbs Free Energy 0.235942 Eh
Sum of electronic and zero-point Energies -821.999514 Eh
Sum of electronic and thermal Energies -821.979406 Eh
Sum of electronic and thermal Enthalpies -821.978462 Eh
Sum of electronic and thermal Free Energies -822.051721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6965 0.6340 -2.2216 2.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7702 -94.4849 -95.6678 -8.1991 -3.4759 1.4482

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