GENERAL INFO

Title: 000231452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO3
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: -936.017475373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1448 -4.5210 -4.9042 8.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8071 -133.5269 -118.1444 8.7189 -2.7406 -7.1819

JOB |

Energies

Energy Value Units
SCF Done: -936.017452983 Eh
Zero-point correction 0.279351 Eh
Thermal correction to Energy 0.297373 Eh
Thermal correction to Enthalpy 0.298317 Eh
Thermal correction to Gibbs Free Energy 0.231169 Eh
Sum of electronic and zero-point Energies -935.738102 Eh
Sum of electronic and thermal Energies -935.720080 Eh
Sum of electronic and thermal Enthalpies -935.719136 Eh
Sum of electronic and thermal Free Energies -935.786284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3777 -4.4055 4.7569 8.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2473 -132.9182 -117.9180 -9.8602 -2.2374 6.8034

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