GENERAL INFO

Title: 000281716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191754
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: -1016.88592394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6060 3.0387 -1.4935 5.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3883 -150.2227 -135.0177 -11.4475 8.2127 10.4836

JOB |

Energies

Energy Value Units
SCF Done: -1016.88587499 Eh
Zero-point correction 0.381132 Eh
Thermal correction to Energy 0.402212 Eh
Thermal correction to Enthalpy 0.403156 Eh
Thermal correction to Gibbs Free Energy 0.332880 Eh
Sum of electronic and zero-point Energies -1016.504743 Eh
Sum of electronic and thermal Energies -1016.483663 Eh
Sum of electronic and thermal Enthalpies -1016.482719 Eh
Sum of electronic and thermal Free Energies -1016.552995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6622 -2.8836 -1.6212 5.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2634 -148.4488 -135.8818 -11.3033 -8.6640 -10.7235

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