GENERAL INFO

Title: 000274357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169979
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: -860.858722598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8145 1.2836 -4.6116 4.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7707 -114.7207 -116.9136 4.5386 -3.4030 12.4645

JOB |

Energies

Energy Value Units
SCF Done: -860.858713758 Eh
Zero-point correction 0.272908 Eh
Thermal correction to Energy 0.290985 Eh
Thermal correction to Enthalpy 0.291930 Eh
Thermal correction to Gibbs Free Energy 0.225980 Eh
Sum of electronic and zero-point Energies -860.585806 Eh
Sum of electronic and thermal Energies -860.567728 Eh
Sum of electronic and thermal Enthalpies -860.566784 Eh
Sum of electronic and thermal Free Energies -860.632734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5648 1.2090 -4.6688 4.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1748 -114.3664 -118.0192 3.6030 -2.5398 12.4911

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