GENERAL INFO

Title: 000286065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO3
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: -825.395432465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3843 -1.6198 2.1567 2.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4254 -110.6331 -111.1934 -0.4312 -1.7570 9.0192

JOB |

Energies

Energy Value Units
SCF Done: -825.395451210 Eh
Zero-point correction 0.327069 Eh
Thermal correction to Energy 0.346396 Eh
Thermal correction to Enthalpy 0.347340 Eh
Thermal correction to Gibbs Free Energy 0.280116 Eh
Sum of electronic and zero-point Energies -825.068382 Eh
Sum of electronic and thermal Energies -825.049055 Eh
Sum of electronic and thermal Enthalpies -825.048111 Eh
Sum of electronic and thermal Free Energies -825.115336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3507 -1.7071 -2.0941 2.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4789 -111.4110 -110.4311 0.1820 -1.8869 -9.0198

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