GENERAL INFO

Title: 000065796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 O 1
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: -841.033667034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0969 0.6307 3.6543 6.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8538 -104.3295 -119.1195 -9.2507 5.1131 -0.6799

JOB |

Energies

Energy Value Units
SCF Done: -841.033635588 Eh
Zero-point correction 0.287855 Eh
Thermal correction to Energy 0.305146 Eh
Thermal correction to Enthalpy 0.306090 Eh
Thermal correction to Gibbs Free Energy 0.242389 Eh
Sum of electronic and zero-point Energies -840.745780 Eh
Sum of electronic and thermal Energies -840.728490 Eh
Sum of electronic and thermal Enthalpies -840.727545 Eh
Sum of electronic and thermal Free Energies -840.791247 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6894 3.1047 2.8470 6.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9645 -118.1040 -118.6967 -10.2018 -4.1615 -1.9288

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