GENERAL INFO

Title: 000290594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO
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: -785.684721548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4275 -1.4464 0.6446 5.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5780 -111.6749 -107.9924 -16.0261 -1.3259 0.6995

JOB |

Energies

Energy Value Units
SCF Done: -785.684640354 Eh
Zero-point correction 0.268195 Eh
Thermal correction to Energy 0.285388 Eh
Thermal correction to Enthalpy 0.286332 Eh
Thermal correction to Gibbs Free Energy 0.220845 Eh
Sum of electronic and zero-point Energies -785.416446 Eh
Sum of electronic and thermal Energies -785.399253 Eh
Sum of electronic and thermal Enthalpies -785.398309 Eh
Sum of electronic and thermal Free Energies -785.463795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4089 -1.5829 -0.4546 5.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0147 -112.2561 -107.9584 15.8884 -2.8128 -0.0907

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