GENERAL INFO

Title: 000227412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO3
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: -670.867498005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1199 -3.0658 0.5105 3.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1723 -92.7951 -81.6281 2.8751 -0.7424 7.8682

JOB |

Energies

Energy Value Units
SCF Done: -670.867476944 Eh
Zero-point correction 0.263861 Eh
Thermal correction to Energy 0.278097 Eh
Thermal correction to Enthalpy 0.279041 Eh
Thermal correction to Gibbs Free Energy 0.222372 Eh
Sum of electronic and zero-point Energies -670.603616 Eh
Sum of electronic and thermal Energies -670.589380 Eh
Sum of electronic and thermal Enthalpies -670.588435 Eh
Sum of electronic and thermal Free Energies -670.645105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4404 -3.0414 -0.4762 3.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1285 -91.1544 -81.1391 -4.8210 -1.4121 -6.5444

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