GENERAL INFO

Title: 000227138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143444
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: -941.744524162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3480 3.3220 -0.2258 3.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3246 -129.2227 -126.1052 -7.4872 -2.2759 4.1893

JOB |

Energies

Energy Value Units
SCF Done: -941.744567738 Eh
Zero-point correction 0.375945 Eh
Thermal correction to Energy 0.396306 Eh
Thermal correction to Enthalpy 0.397251 Eh
Thermal correction to Gibbs Free Energy 0.326420 Eh
Sum of electronic and zero-point Energies -941.368623 Eh
Sum of electronic and thermal Energies -941.348261 Eh
Sum of electronic and thermal Enthalpies -941.347317 Eh
Sum of electronic and thermal Free Energies -941.418148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2382 3.3381 -0.0896 3.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8949 -130.6546 -125.7023 -6.9572 -2.7704 4.0766

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