GENERAL INFO

Title: 000255610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156391
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: -862.108810155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9994 1.4253 -0.6293 2.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7683 -106.1415 -121.5175 3.3391 -1.4488 2.6081

JOB |

Energies

Energy Value Units
SCF Done: -862.108811701 Eh
Zero-point correction 0.298048 Eh
Thermal correction to Energy 0.315933 Eh
Thermal correction to Enthalpy 0.316877 Eh
Thermal correction to Gibbs Free Energy 0.250687 Eh
Sum of electronic and zero-point Energies -861.810764 Eh
Sum of electronic and thermal Energies -861.792878 Eh
Sum of electronic and thermal Enthalpies -861.791934 Eh
Sum of electronic and thermal Free Energies -861.858125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9913 1.4319 0.6398 2.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8206 -105.9888 -121.5829 -3.0858 -1.2720 -2.4672

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