GENERAL INFO

Title: 000270467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO2
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: -864.505002674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1333 -2.0030 1.0278 2.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9015 -119.2863 -120.0974 -0.2199 4.1337 -4.6755

JOB |

Energies

Energy Value Units
SCF Done: -864.504996684 Eh
Zero-point correction 0.341751 Eh
Thermal correction to Energy 0.360478 Eh
Thermal correction to Enthalpy 0.361422 Eh
Thermal correction to Gibbs Free Energy 0.294670 Eh
Sum of electronic and zero-point Energies -864.163246 Eh
Sum of electronic and thermal Energies -864.144519 Eh
Sum of electronic and thermal Enthalpies -864.143575 Eh
Sum of electronic and thermal Free Energies -864.210327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1095 2.2351 0.2775 2.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8769 -115.3663 -124.3413 1.8932 -2.8734 -1.3936

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