GENERAL INFO

Title: 000276419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177585
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: -862.109577476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4643 -2.7864 1.0166 3.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8241 -115.4540 -121.5547 19.8078 -4.1306 -0.2518

JOB |

Energies

Energy Value Units
SCF Done: -862.109586527 Eh
Zero-point correction 0.298088 Eh
Thermal correction to Energy 0.315391 Eh
Thermal correction to Enthalpy 0.316335 Eh
Thermal correction to Gibbs Free Energy 0.252497 Eh
Sum of electronic and zero-point Energies -861.811499 Eh
Sum of electronic and thermal Energies -861.794196 Eh
Sum of electronic and thermal Enthalpies -861.793251 Eh
Sum of electronic and thermal Free Energies -861.857089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4014 2.8477 0.9968 3.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3415 -114.7660 -121.4559 19.8816 4.0026 0.4512

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