GENERAL INFO

Title: 000096918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 2
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: -979.789524075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0784 0.2203 -0.7587 0.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6758 -122.0587 -136.9647 9.0322 1.9397 0.0747

JOB |

Energies

Energy Value Units
SCF Done: -979.789489158 Eh
Zero-point correction 0.380424 Eh
Thermal correction to Energy 0.402837 Eh
Thermal correction to Enthalpy 0.403781 Eh
Thermal correction to Gibbs Free Energy 0.328040 Eh
Sum of electronic and zero-point Energies -979.409065 Eh
Sum of electronic and thermal Energies -979.386652 Eh
Sum of electronic and thermal Enthalpies -979.385708 Eh
Sum of electronic and thermal Free Energies -979.461449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1230 -0.1931 0.7602 0.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9897 -124.8230 -136.9016 -9.4781 -2.0705 -0.3193

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