GENERAL INFO

Title: 000222908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO3
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: -749.340272117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8854 -2.9793 1.1500 3.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4230 -101.6080 -101.1036 -6.1577 1.5385 3.8483

JOB |

Energies

Energy Value Units
SCF Done: -749.340220318 Eh
Zero-point correction 0.314452 Eh
Thermal correction to Energy 0.333902 Eh
Thermal correction to Enthalpy 0.334846 Eh
Thermal correction to Gibbs Free Energy 0.263079 Eh
Sum of electronic and zero-point Energies -749.025768 Eh
Sum of electronic and thermal Energies -749.006319 Eh
Sum of electronic and thermal Enthalpies -749.005375 Eh
Sum of electronic and thermal Free Energies -749.077142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7228 3.0999 1.0849 3.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4299 -101.2192 -101.1785 -6.5130 -1.3090 -4.0659

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