GENERAL INFO

Title: 000283970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO3
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: -861.114561848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2139 0.3570 -2.7782 3.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0948 -112.7401 -118.8427 -2.5203 -1.6315 2.5571

JOB |

Energies

Energy Value Units
SCF Done: -861.114582380 Eh
Zero-point correction 0.289493 Eh
Thermal correction to Energy 0.307580 Eh
Thermal correction to Enthalpy 0.308524 Eh
Thermal correction to Gibbs Free Energy 0.241749 Eh
Sum of electronic and zero-point Energies -860.825089 Eh
Sum of electronic and thermal Energies -860.807003 Eh
Sum of electronic and thermal Enthalpies -860.806058 Eh
Sum of electronic and thermal Free Energies -860.872833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3295 -1.2031 2.4239 3.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3841 -115.4589 -116.3036 0.0862 2.6364 3.6864

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