GENERAL INFO

Title: 000287628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184719
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: -860.868842015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1798 3.3178 -3.7413 7.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8176 -111.9588 -125.4929 -5.5496 -13.2722 -8.4164

JOB |

Energies

Energy Value Units
SCF Done: -860.868867370 Eh
Zero-point correction 0.274480 Eh
Thermal correction to Energy 0.291991 Eh
Thermal correction to Enthalpy 0.292936 Eh
Thermal correction to Gibbs Free Energy 0.229449 Eh
Sum of electronic and zero-point Energies -860.594387 Eh
Sum of electronic and thermal Energies -860.576876 Eh
Sum of electronic and thermal Enthalpies -860.575932 Eh
Sum of electronic and thermal Free Energies -860.639419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1415 -3.3449 -3.7703 7.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3741 -111.8745 -127.1755 -4.3332 13.1186 7.9943

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