GENERAL INFO

Title: 000230491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140764
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: -785.734004368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8356 0.9650 0.0287 2.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8586 -106.2946 -106.1284 1.1633 -2.1750 0.4200

JOB |

Energies

Energy Value Units
SCF Done: -785.734046586 Eh
Zero-point correction 0.271044 Eh
Thermal correction to Energy 0.286695 Eh
Thermal correction to Enthalpy 0.287639 Eh
Thermal correction to Gibbs Free Energy 0.227673 Eh
Sum of electronic and zero-point Energies -785.463003 Eh
Sum of electronic and thermal Energies -785.447352 Eh
Sum of electronic and thermal Enthalpies -785.446408 Eh
Sum of electronic and thermal Free Energies -785.506374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8710 -0.8767 -0.1776 2.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9277 -106.2239 -105.9388 -1.6157 2.2311 0.3054

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