GENERAL INFO

Title: 000157059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 3
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: -937.204660426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2602 -0.9563 1.3520 2.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5821 -121.2253 -122.3844 -7.3969 -2.1770 -3.2257

JOB |

Energies

Energy Value Units
SCF Done: -937.204705322 Eh
Zero-point correction 0.303489 Eh
Thermal correction to Energy 0.321565 Eh
Thermal correction to Enthalpy 0.322509 Eh
Thermal correction to Gibbs Free Energy 0.258725 Eh
Sum of electronic and zero-point Energies -936.901216 Eh
Sum of electronic and thermal Energies -936.883140 Eh
Sum of electronic and thermal Enthalpies -936.882196 Eh
Sum of electronic and thermal Free Energies -936.945980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2820 1.0071 1.2927 2.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5280 -121.0485 -122.8692 -6.8738 2.7888 3.1345

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