GENERAL INFO

Title: 000244409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO
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: -713.196423206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5418 -2.7966 -0.2295 2.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8947 -104.5342 -105.6918 -4.4863 -3.1451 -0.7956

JOB |

Energies

Energy Value Units
SCF Done: -713.196459686 Eh
Zero-point correction 0.326988 Eh
Thermal correction to Energy 0.343506 Eh
Thermal correction to Enthalpy 0.344450 Eh
Thermal correction to Gibbs Free Energy 0.281360 Eh
Sum of electronic and zero-point Energies -712.869472 Eh
Sum of electronic and thermal Energies -712.852953 Eh
Sum of electronic and thermal Enthalpies -712.852009 Eh
Sum of electronic and thermal Free Energies -712.915099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5267 2.8000 -0.2223 2.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6282 -104.4810 -105.7786 -5.2152 2.9193 0.8067

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