GENERAL INFO

Title: 000280324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176682
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: -862.094788124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3816 -0.4272 -2.7343 3.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7583 -120.7922 -119.7425 0.2846 -2.4362 -0.7587

JOB |

Energies

Energy Value Units
SCF Done: -862.094786135 Eh
Zero-point correction 0.297550 Eh
Thermal correction to Energy 0.315022 Eh
Thermal correction to Enthalpy 0.315966 Eh
Thermal correction to Gibbs Free Energy 0.251963 Eh
Sum of electronic and zero-point Energies -861.797236 Eh
Sum of electronic and thermal Energies -861.779764 Eh
Sum of electronic and thermal Enthalpies -861.778820 Eh
Sum of electronic and thermal Free Energies -861.842823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0314 -3.0315 -0.1254 3.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6006 -118.6520 -120.4886 6.6816 -1.7342 -0.5840

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