GENERAL INFO

Title: 000290098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO2
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: -865.705351968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4447 -0.7017 -2.0125 2.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4093 -120.6641 -118.8109 4.9928 4.5865 3.0001

JOB |

Energies

Energy Value Units
SCF Done: -865.704989204 Eh
Zero-point correction 0.368765 Eh
Thermal correction to Energy 0.385820 Eh
Thermal correction to Enthalpy 0.386764 Eh
Thermal correction to Gibbs Free Energy 0.323629 Eh
Sum of electronic and zero-point Energies -865.336224 Eh
Sum of electronic and thermal Energies -865.319169 Eh
Sum of electronic and thermal Enthalpies -865.318225 Eh
Sum of electronic and thermal Free Energies -865.381360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4672 -0.8848 1.9216 2.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5696 -121.0341 -118.8115 -4.4898 5.2387 -2.9653

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