GENERAL INFO

Title: 000226669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO6
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: -1242.41261371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8003 2.5946 -2.9362 5.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9494 -147.2868 -156.6078 6.8142 -2.1192 4.0781

JOB |

Energies

Energy Value Units
SCF Done: -1242.41254791 Eh
Zero-point correction 0.390685 Eh
Thermal correction to Energy 0.416977 Eh
Thermal correction to Enthalpy 0.417921 Eh
Thermal correction to Gibbs Free Energy 0.331575 Eh
Sum of electronic and zero-point Energies -1242.021863 Eh
Sum of electronic and thermal Energies -1241.995571 Eh
Sum of electronic and thermal Enthalpies -1241.994627 Eh
Sum of electronic and thermal Free Energies -1242.080973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1534 2.3151 2.6805 5.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8586 -146.2595 -156.4687 -10.1821 -3.0050 -4.6296

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