GENERAL INFO

Title: 000150987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 1
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: -905.843590810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6175 1.5795 1.1166 2.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4561 -129.7895 -125.0443 -4.5549 -1.4858 -5.7250

JOB |

Energies

Energy Value Units
SCF Done: -905.843594282 Eh
Zero-point correction 0.399791 Eh
Thermal correction to Energy 0.419899 Eh
Thermal correction to Enthalpy 0.420843 Eh
Thermal correction to Gibbs Free Energy 0.349559 Eh
Sum of electronic and zero-point Energies -905.443803 Eh
Sum of electronic and thermal Energies -905.423695 Eh
Sum of electronic and thermal Enthalpies -905.422751 Eh
Sum of electronic and thermal Free Energies -905.494035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5619 1.6302 1.0723 2.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9366 -130.2773 -124.7383 -4.1526 -0.9887 -5.5346

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