GENERAL INFO

Title: 000087267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 O 2
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: -860.881352070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7171 -2.5045 0.3567 3.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4019 -113.4862 -113.9906 -0.0848 0.0560 2.3082

JOB |

Energies

Energy Value Units
SCF Done: -860.881345437 Eh
Zero-point correction 0.276306 Eh
Thermal correction to Energy 0.291247 Eh
Thermal correction to Enthalpy 0.292191 Eh
Thermal correction to Gibbs Free Energy 0.232570 Eh
Sum of electronic and zero-point Energies -860.605039 Eh
Sum of electronic and thermal Energies -860.590098 Eh
Sum of electronic and thermal Enthalpies -860.589154 Eh
Sum of electronic and thermal Free Energies -860.648775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7359 2.4860 0.3920 3.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5042 -113.3691 -114.0562 0.0851 -0.0209 -2.2900

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