GENERAL INFO

Title: 000258038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO2
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: -862.107737403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9706 2.4996 -4.0246 4.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3187 -121.3577 -112.9876 -26.6860 -15.2567 2.6457

JOB |

Energies

Energy Value Units
SCF Done: -862.107737077 Eh
Zero-point correction 0.295774 Eh
Thermal correction to Energy 0.313992 Eh
Thermal correction to Enthalpy 0.314936 Eh
Thermal correction to Gibbs Free Energy 0.246426 Eh
Sum of electronic and zero-point Energies -861.811963 Eh
Sum of electronic and thermal Energies -861.793745 Eh
Sum of electronic and thermal Enthalpies -861.792801 Eh
Sum of electronic and thermal Free Energies -861.861312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7001 0.9440 4.6915 4.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5744 -117.0355 -115.7578 29.9221 -4.2047 -6.5025

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