GENERAL INFO

Title: 000206140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2O2
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: -1036.29850225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2645 2.8784 -0.1463 3.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1291 -146.0312 -143.4233 -14.4092 1.2823 8.2078

JOB |

Energies

Energy Value Units
SCF Done: -1036.29851421 Eh
Zero-point correction 0.419603 Eh
Thermal correction to Energy 0.444086 Eh
Thermal correction to Enthalpy 0.445030 Eh
Thermal correction to Gibbs Free Energy 0.360608 Eh
Sum of electronic and zero-point Energies -1035.878911 Eh
Sum of electronic and thermal Energies -1035.854429 Eh
Sum of electronic and thermal Enthalpies -1035.853484 Eh
Sum of electronic and thermal Free Energies -1035.937906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2649 2.6488 1.1355 3.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1112 -141.2589 -148.8726 12.2279 4.8760 -7.3705

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