GENERAL INFO

Title: 000159019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96705
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: -1016.84725301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5933 -0.5407 -0.3617 2.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0528 -124.3794 -133.2235 0.2464 -5.7889 -2.5371

JOB |

Energies

Energy Value Units
SCF Done: -1016.84725065 Eh
Zero-point correction 0.378189 Eh
Thermal correction to Energy 0.400009 Eh
Thermal correction to Enthalpy 0.400954 Eh
Thermal correction to Gibbs Free Energy 0.328330 Eh
Sum of electronic and zero-point Energies -1016.469062 Eh
Sum of electronic and thermal Energies -1016.447241 Eh
Sum of electronic and thermal Enthalpies -1016.446297 Eh
Sum of electronic and thermal Free Energies -1016.518920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5977 0.4798 0.4120 2.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2943 -124.3687 -132.9990 -0.3011 5.9745 -2.6688

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