GENERAL INFO

Title: 000224028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131340
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: -789.532445745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5542 0.7092 -0.9056 1.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7965 -104.4689 -102.0956 -2.4014 -7.9030 0.8832

JOB |

Energies

Energy Value Units
SCF Done: -789.532507155 Eh
Zero-point correction 0.349420 Eh
Thermal correction to Energy 0.369682 Eh
Thermal correction to Enthalpy 0.370626 Eh
Thermal correction to Gibbs Free Energy 0.299228 Eh
Sum of electronic and zero-point Energies -789.183087 Eh
Sum of electronic and thermal Energies -789.162825 Eh
Sum of electronic and thermal Enthalpies -789.161881 Eh
Sum of electronic and thermal Free Energies -789.233279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6308 0.6239 -0.8299 1.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3167 -104.7011 -101.4604 -2.9396 -7.5773 0.3512

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