GENERAL INFO

Title: 000293704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27NO3
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: -1019.26581825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7160 -0.3216 -0.4839 0.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8411 -128.2661 -142.7502 -6.0122 1.7958 2.3174

JOB |

Energies

Energy Value Units
SCF Done: -1019.26582723 Eh
Zero-point correction 0.427587 Eh
Thermal correction to Energy 0.449432 Eh
Thermal correction to Enthalpy 0.450377 Eh
Thermal correction to Gibbs Free Energy 0.378046 Eh
Sum of electronic and zero-point Energies -1018.838240 Eh
Sum of electronic and thermal Energies -1018.816395 Eh
Sum of electronic and thermal Enthalpies -1018.815451 Eh
Sum of electronic and thermal Free Energies -1018.887781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7191 0.3181 0.4815 0.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6745 -128.3601 -142.7612 6.0444 -1.7884 2.2484

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