GENERAL INFO

Title: 000229323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141677
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: -785.736373960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1217 2.0508 -1.0456 3.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8642 -99.0393 -116.9395 3.3891 -8.9645 -1.3168

JOB |

Energies

Energy Value Units
SCF Done: -785.736350904 Eh
Zero-point correction 0.272161 Eh
Thermal correction to Energy 0.287907 Eh
Thermal correction to Enthalpy 0.288851 Eh
Thermal correction to Gibbs Free Energy 0.228090 Eh
Sum of electronic and zero-point Energies -785.464190 Eh
Sum of electronic and thermal Energies -785.448444 Eh
Sum of electronic and thermal Enthalpies -785.447499 Eh
Sum of electronic and thermal Free Energies -785.508260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1156 2.1175 -0.9171 3.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2725 -98.8160 -117.3206 3.6331 -8.1811 -0.5039

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