GENERAL INFO

Title: 000281715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO2
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: -941.705476420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2545 0.4826 0.2974 2.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0245 -121.8893 -128.6256 -6.9774 3.0188 -1.9225

JOB |

Energies

Energy Value Units
SCF Done: -941.705524629 Eh
Zero-point correction 0.378037 Eh
Thermal correction to Energy 0.397247 Eh
Thermal correction to Enthalpy 0.398192 Eh
Thermal correction to Gibbs Free Energy 0.332430 Eh
Sum of electronic and zero-point Energies -941.327487 Eh
Sum of electronic and thermal Energies -941.308277 Eh
Sum of electronic and thermal Enthalpies -941.307333 Eh
Sum of electronic and thermal Free Energies -941.373095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1626 0.8019 -0.2951 2.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6126 -123.9367 -128.8446 8.0884 3.0246 0.8874

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