GENERAL INFO

Title: 000055193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34331
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: -1016.86348505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3550 -0.1288 0.1407 2.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8023 -123.8123 -143.2654 -0.1687 0.2544 3.0990

JOB |

Energies

Energy Value Units
SCF Done: -1016.86349390 Eh
Zero-point correction 0.379873 Eh
Thermal correction to Energy 0.402243 Eh
Thermal correction to Enthalpy 0.403187 Eh
Thermal correction to Gibbs Free Energy 0.324935 Eh
Sum of electronic and zero-point Energies -1016.483621 Eh
Sum of electronic and thermal Energies -1016.461251 Eh
Sum of electronic and thermal Enthalpies -1016.460307 Eh
Sum of electronic and thermal Free Energies -1016.538559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3569 0.0662 0.1524 2.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2533 -123.6988 -143.3748 0.2232 -0.2890 -2.7145

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