GENERAL INFO

Title: 000245369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO3
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: -748.170038533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7047 -1.6944 -0.0418 1.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9564 -110.1736 -94.3883 12.4398 -2.6141 -2.2488

JOB |

Energies

Energy Value Units
SCF Done: -748.170044203 Eh
Zero-point correction 0.292402 Eh
Thermal correction to Energy 0.310820 Eh
Thermal correction to Enthalpy 0.311764 Eh
Thermal correction to Gibbs Free Energy 0.243871 Eh
Sum of electronic and zero-point Energies -747.877642 Eh
Sum of electronic and thermal Energies -747.859224 Eh
Sum of electronic and thermal Enthalpies -747.858280 Eh
Sum of electronic and thermal Free Energies -747.926174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7218 -1.6877 -0.0115 1.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7455 -110.6077 -94.2732 -11.9839 -3.0183 1.7159

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