GENERAL INFO

Title: 000237651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO4
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: -1092.07710700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0725 1.6532 -0.1290 3.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1048 -149.5158 -134.9063 -9.7764 9.2523 -4.9536

JOB |

Energies

Energy Value Units
SCF Done: -1092.07705110 Eh
Zero-point correction 0.385414 Eh
Thermal correction to Energy 0.408842 Eh
Thermal correction to Enthalpy 0.409786 Eh
Thermal correction to Gibbs Free Energy 0.331241 Eh
Sum of electronic and zero-point Energies -1091.691638 Eh
Sum of electronic and thermal Energies -1091.668209 Eh
Sum of electronic and thermal Enthalpies -1091.667265 Eh
Sum of electronic and thermal Free Energies -1091.745810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0753 -1.3245 -0.9873 3.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2125 -150.3415 -133.4403 -4.2674 -13.0722 -3.6084

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