GENERAL INFO

Title: 000114724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 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: -1090.39183147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1932 -4.1725 -0.7180 4.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5796 -143.5233 -155.1951 7.4153 10.0487 3.3274

JOB |

Energies

Energy Value Units
SCF Done: -1090.39180223 Eh
Zero-point correction 0.416128 Eh
Thermal correction to Energy 0.438917 Eh
Thermal correction to Enthalpy 0.439861 Eh
Thermal correction to Gibbs Free Energy 0.363962 Eh
Sum of electronic and zero-point Energies -1089.975674 Eh
Sum of electronic and thermal Energies -1089.952886 Eh
Sum of electronic and thermal Enthalpies -1089.951942 Eh
Sum of electronic and thermal Free Energies -1090.027841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2798 4.1665 0.4210 4.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4238 -142.3220 -156.5055 9.3061 -6.5502 0.3466

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