GENERAL INFO

Title: 000266978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165482
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: -789.536928292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5870 0.0928 -0.9565 1.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5762 -104.4958 -105.1583 -0.0744 -3.5786 -2.5859

JOB |

Energies

Energy Value Units
SCF Done: -789.536951642 Eh
Zero-point correction 0.350664 Eh
Thermal correction to Energy 0.370788 Eh
Thermal correction to Enthalpy 0.371732 Eh
Thermal correction to Gibbs Free Energy 0.299314 Eh
Sum of electronic and zero-point Energies -789.186288 Eh
Sum of electronic and thermal Energies -789.166163 Eh
Sum of electronic and thermal Enthalpies -789.165219 Eh
Sum of electronic and thermal Free Energies -789.237638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4035 -0.3862 0.9784 1.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6001 -102.9476 -108.3941 1.8201 1.0585 0.9526

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