GENERAL INFO

Title: 000283525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO2
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: -860.898908281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0138 0.0369 1.1674 3.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7001 -104.0077 -126.1810 -9.0138 -13.4366 1.8775

JOB |

Energies

Energy Value Units
SCF Done: -860.898882174 Eh
Zero-point correction 0.277073 Eh
Thermal correction to Energy 0.293471 Eh
Thermal correction to Enthalpy 0.294415 Eh
Thermal correction to Gibbs Free Energy 0.230687 Eh
Sum of electronic and zero-point Energies -860.621809 Eh
Sum of electronic and thermal Energies -860.605411 Eh
Sum of electronic and thermal Enthalpies -860.604467 Eh
Sum of electronic and thermal Free Energies -860.668195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0356 0.3833 -1.0433 3.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9802 -118.1948 -116.6991 17.0109 -1.5477 10.1359

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