GENERAL INFO

Title: 000260218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO2
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: -789.556069400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5823 2.4553 -3.6881 4.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9676 -112.6714 -105.4331 -6.5445 -1.8979 9.7306

JOB |

Energies

Energy Value Units
SCF Done: -789.556018039 Eh
Zero-point correction 0.350742 Eh
Thermal correction to Energy 0.371078 Eh
Thermal correction to Enthalpy 0.372022 Eh
Thermal correction to Gibbs Free Energy 0.298729 Eh
Sum of electronic and zero-point Energies -789.205276 Eh
Sum of electronic and thermal Energies -789.184940 Eh
Sum of electronic and thermal Enthalpies -789.183996 Eh
Sum of electronic and thermal Free Energies -789.257289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6381 2.6939 3.4925 4.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9894 -114.4907 -104.0590 6.6523 -2.5957 -9.6846

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