GENERAL INFO

Title: 000296063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186517
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: -789.569473949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0346 -1.2426 0.5241 6.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5662 -105.7492 -112.2542 8.7853 -3.9899 -2.7786

JOB |

Energies

Energy Value Units
SCF Done: -789.569475402 Eh
Zero-point correction 0.351841 Eh
Thermal correction to Energy 0.371830 Eh
Thermal correction to Enthalpy 0.372774 Eh
Thermal correction to Gibbs Free Energy 0.300683 Eh
Sum of electronic and zero-point Energies -789.217635 Eh
Sum of electronic and thermal Energies -789.197645 Eh
Sum of electronic and thermal Enthalpies -789.196701 Eh
Sum of electronic and thermal Free Energies -789.268793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0252 1.2747 0.5537 6.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6157 -105.8475 -112.3264 9.0470 4.0949 2.6709

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