GENERAL INFO

Title: 000212612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125303
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: -941.724872583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2828 1.3586 1.1654 2.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0238 -124.3362 -127.3963 -1.9705 -5.7343 1.8413

JOB |

Energies

Energy Value Units
SCF Done: -941.724769826 Eh
Zero-point correction 0.376794 Eh
Thermal correction to Energy 0.397196 Eh
Thermal correction to Enthalpy 0.398140 Eh
Thermal correction to Gibbs Free Energy 0.323547 Eh
Sum of electronic and zero-point Energies -941.347976 Eh
Sum of electronic and thermal Energies -941.327574 Eh
Sum of electronic and thermal Enthalpies -941.326630 Eh
Sum of electronic and thermal Free Energies -941.401222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4832 -1.3656 -0.6245 2.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2782 -122.5606 -128.2243 3.8474 4.6919 1.0068

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