GENERAL INFO

Title: 000212584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO3
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: -1016.86604236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8656 0.5524 3.0232 3.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0553 -132.1348 -137.2087 -6.2261 0.3562 -8.9042

JOB |

Energies

Energy Value Units
SCF Done: -1016.86587375 Eh
Zero-point correction 0.380528 Eh
Thermal correction to Energy 0.401344 Eh
Thermal correction to Enthalpy 0.402288 Eh
Thermal correction to Gibbs Free Energy 0.326742 Eh
Sum of electronic and zero-point Energies -1016.485346 Eh
Sum of electronic and thermal Energies -1016.464530 Eh
Sum of electronic and thermal Enthalpies -1016.463585 Eh
Sum of electronic and thermal Free Energies -1016.539131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1620 -0.4566 -2.9384 3.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3561 -128.1578 -141.7254 5.3149 0.6022 6.4908

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