GENERAL INFO

Title: 000282988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180583
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: -789.576844678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2384 1.2438 1.8465 2.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4588 -108.0905 -110.0151 -4.5385 3.9312 2.8971

JOB |

Energies

Energy Value Units
SCF Done: -789.576863129 Eh
Zero-point correction 0.351346 Eh
Thermal correction to Energy 0.371127 Eh
Thermal correction to Enthalpy 0.372071 Eh
Thermal correction to Gibbs Free Energy 0.300726 Eh
Sum of electronic and zero-point Energies -789.225517 Eh
Sum of electronic and thermal Energies -789.205736 Eh
Sum of electronic and thermal Enthalpies -789.204792 Eh
Sum of electronic and thermal Free Energies -789.276137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3695 -1.7353 1.3659 2.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4121 -106.9654 -112.3564 -1.2774 -4.4448 -2.4711

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