GENERAL INFO

Title: 000273651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO3
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: -862.333755742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6204 0.3798 -1.2004 4.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0448 -107.3957 -114.1731 2.0732 -2.8068 -5.4238

JOB |

Energies

Energy Value Units
SCF Done: -862.333678719 Eh
Zero-point correction 0.313758 Eh
Thermal correction to Energy 0.330718 Eh
Thermal correction to Enthalpy 0.331662 Eh
Thermal correction to Gibbs Free Energy 0.270950 Eh
Sum of electronic and zero-point Energies -862.019921 Eh
Sum of electronic and thermal Energies -862.002961 Eh
Sum of electronic and thermal Enthalpies -862.002017 Eh
Sum of electronic and thermal Free Energies -862.062729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7437 -0.1263 -0.6414 4.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5493 -107.6012 -115.4089 4.2717 -3.7896 -4.3140

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