GENERAL INFO

Title: 000293693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190358
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: -1016.89195307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7851 -5.2229 3.4150 7.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7440 -141.6986 -139.0132 10.7377 -15.0737 6.6854

JOB |

Energies

Energy Value Units
SCF Done: -1016.89198475 Eh
Zero-point correction 0.382250 Eh
Thermal correction to Energy 0.403404 Eh
Thermal correction to Enthalpy 0.404348 Eh
Thermal correction to Gibbs Free Energy 0.331335 Eh
Sum of electronic and zero-point Energies -1016.509735 Eh
Sum of electronic and thermal Energies -1016.488580 Eh
Sum of electronic and thermal Enthalpies -1016.487636 Eh
Sum of electronic and thermal Free Energies -1016.560649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6676 -5.5899 2.9687 7.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4574 -144.4229 -137.6832 11.6717 -11.8749 6.2893

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