GENERAL INFO

Title: 000212769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125210
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: -941.728139022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5987 1.1428 0.4822 1.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4177 -131.4029 -124.9321 3.9537 1.1720 -3.7192

JOB |

Energies

Energy Value Units
SCF Done: -941.728036712 Eh
Zero-point correction 0.372979 Eh
Thermal correction to Energy 0.394072 Eh
Thermal correction to Enthalpy 0.395017 Eh
Thermal correction to Gibbs Free Energy 0.322541 Eh
Sum of electronic and zero-point Energies -941.355058 Eh
Sum of electronic and thermal Energies -941.333964 Eh
Sum of electronic and thermal Enthalpies -941.333020 Eh
Sum of electronic and thermal Free Energies -941.405496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9263 0.8322 0.5905 1.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4986 -131.1411 -125.9726 -0.0059 -0.0523 -4.5899

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