GENERAL INFO

Title: 000273558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO3
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: -937.182621931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6627 -0.5559 3.3915 3.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3094 -115.3615 -123.0570 -9.7319 -2.5413 -2.3472

JOB |

Energies

Energy Value Units
SCF Done: -937.182631529 Eh
Zero-point correction 0.301385 Eh
Thermal correction to Energy 0.320320 Eh
Thermal correction to Enthalpy 0.321265 Eh
Thermal correction to Gibbs Free Energy 0.250459 Eh
Sum of electronic and zero-point Energies -936.881246 Eh
Sum of electronic and thermal Energies -936.862311 Eh
Sum of electronic and thermal Enthalpies -936.861367 Eh
Sum of electronic and thermal Free Energies -936.932173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0613 -0.0916 3.2115 3.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2273 -119.7981 -122.5156 -6.5956 3.2598 3.1586

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