GENERAL INFO

Title: 000260631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159358
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: -789.556759173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3633 2.1013 -3.1191 5.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2514 -104.9047 -109.2526 3.3003 -0.0073 0.8704

JOB |

Energies

Energy Value Units
SCF Done: -789.556800824 Eh
Zero-point correction 0.351117 Eh
Thermal correction to Energy 0.371290 Eh
Thermal correction to Enthalpy 0.372234 Eh
Thermal correction to Gibbs Free Energy 0.301884 Eh
Sum of electronic and zero-point Energies -789.205684 Eh
Sum of electronic and thermal Energies -789.185511 Eh
Sum of electronic and thermal Enthalpies -789.184567 Eh
Sum of electronic and thermal Free Energies -789.254916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3950 -1.4344 3.4454 5.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4362 -104.9600 -109.8911 -3.5133 0.6462 0.2164

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