GENERAL INFO

Title: 000164451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 6
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: -1242.30277746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3698 1.2908 -3.8264 4.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9504 -150.6622 -142.5331 6.2251 25.6334 -4.4421

JOB |

Energies

Energy Value Units
SCF Done: -1242.30278087 Eh
Zero-point correction 0.391076 Eh
Thermal correction to Energy 0.417128 Eh
Thermal correction to Enthalpy 0.418072 Eh
Thermal correction to Gibbs Free Energy 0.327514 Eh
Sum of electronic and zero-point Energies -1241.911705 Eh
Sum of electronic and thermal Energies -1241.885653 Eh
Sum of electronic and thermal Enthalpies -1241.884709 Eh
Sum of electronic and thermal Free Energies -1241.975266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2444 1.8978 -3.5752 4.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5345 -148.9407 -144.9176 0.8098 26.7099 -4.1606

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