GENERAL INFO

Title: 000197011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 3
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: -1016.82534861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4907 -3.4820 0.0333 4.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9934 -129.2368 -130.1494 -4.6522 -2.1404 0.5518

JOB |

Energies

Energy Value Units
SCF Done: -1016.82543456 Eh
Zero-point correction 0.380684 Eh
Thermal correction to Energy 0.401436 Eh
Thermal correction to Enthalpy 0.402381 Eh
Thermal correction to Gibbs Free Energy 0.331157 Eh
Sum of electronic and zero-point Energies -1016.444751 Eh
Sum of electronic and thermal Energies -1016.423998 Eh
Sum of electronic and thermal Enthalpies -1016.423054 Eh
Sum of electronic and thermal Free Energies -1016.494277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8597 4.0101 -0.2294 4.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3347 -130.7786 -130.3327 4.9000 1.7604 0.0747

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