GENERAL INFO

Title: 000272795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO2
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: -787.160950705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2710 1.4991 0.9519 2.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2685 -103.9421 -109.2676 -6.6396 -0.8921 2.2020

JOB |

Energies

Energy Value Units
SCF Done: -787.160823135 Eh
Zero-point correction 0.310300 Eh
Thermal correction to Energy 0.326912 Eh
Thermal correction to Enthalpy 0.327857 Eh
Thermal correction to Gibbs Free Energy 0.264276 Eh
Sum of electronic and zero-point Energies -786.850523 Eh
Sum of electronic and thermal Energies -786.833911 Eh
Sum of electronic and thermal Enthalpies -786.832967 Eh
Sum of electronic and thermal Free Energies -786.896547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2607 1.5775 -0.8305 2.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2593 -103.9826 -109.5354 6.4821 -1.3327 -2.0411

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