GENERAL INFO

Title: 000297948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27N3O
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: -1016.44927193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4781 5.6081 -3.0313 6.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9941 -149.8948 -137.3601 -12.1771 -3.0936 6.3812

JOB |

Energies

Energy Value Units
SCF Done: -1016.44924667 Eh
Zero-point correction 0.435841 Eh
Thermal correction to Energy 0.458302 Eh
Thermal correction to Enthalpy 0.459246 Eh
Thermal correction to Gibbs Free Energy 0.382819 Eh
Sum of electronic and zero-point Energies -1016.013406 Eh
Sum of electronic and thermal Energies -1015.990945 Eh
Sum of electronic and thermal Enthalpies -1015.990000 Eh
Sum of electronic and thermal Free Energies -1016.066427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6727 -6.2906 0.6785 6.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0851 -149.0551 -137.1548 -6.8291 10.0514 3.5483

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