GENERAL INFO

Title: 000213405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25NO2
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: -942.922555497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6270 0.2140 -0.1174 2.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6766 -120.6037 -131.8051 2.1868 1.7880 2.4674

JOB |

Energies

Energy Value Units
SCF Done: -942.922591393 Eh
Zero-point correction 0.395153 Eh
Thermal correction to Energy 0.418145 Eh
Thermal correction to Enthalpy 0.419090 Eh
Thermal correction to Gibbs Free Energy 0.339544 Eh
Sum of electronic and zero-point Energies -942.527438 Eh
Sum of electronic and thermal Energies -942.504446 Eh
Sum of electronic and thermal Enthalpies -942.503502 Eh
Sum of electronic and thermal Free Energies -942.583047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4552 0.2926 -0.9186 2.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3158 -122.5141 -130.0171 4.3260 0.7168 -3.5322

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