GENERAL INFO

Title: 000234818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO2
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: -979.803916941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7039 -1.1473 3.1089 3.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4801 -129.3672 -136.3798 3.1270 2.0808 -5.1366

JOB |

Energies

Energy Value Units
SCF Done: -979.803912524 Eh
Zero-point correction 0.382670 Eh
Thermal correction to Energy 0.402338 Eh
Thermal correction to Enthalpy 0.403282 Eh
Thermal correction to Gibbs Free Energy 0.333926 Eh
Sum of electronic and zero-point Energies -979.421243 Eh
Sum of electronic and thermal Energies -979.401574 Eh
Sum of electronic and thermal Enthalpies -979.400630 Eh
Sum of electronic and thermal Free Energies -979.469987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0962 1.8500 -2.8365 3.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3791 -128.8142 -138.1558 -2.3151 -1.9314 -3.9521

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