GENERAL INFO

Title: 000279892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175063
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: -789.550454717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1563 -0.2392 0.3311 0.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8103 -104.6091 -111.0746 1.7409 -4.9327 -1.0470

JOB |

Energies

Energy Value Units
SCF Done: -789.550388241 Eh
Zero-point correction 0.351525 Eh
Thermal correction to Energy 0.371640 Eh
Thermal correction to Enthalpy 0.372584 Eh
Thermal correction to Gibbs Free Energy 0.297828 Eh
Sum of electronic and zero-point Energies -789.198863 Eh
Sum of electronic and thermal Energies -789.178748 Eh
Sum of electronic and thermal Enthalpies -789.177804 Eh
Sum of electronic and thermal Free Energies -789.252560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1507 -0.3269 -0.2479 0.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8561 -104.4638 -111.0440 -3.2269 -4.3490 -0.8332

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