GENERAL INFO

Title: 000205495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O2
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: -1075.54784554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1998 3.1836 2.8375 5.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5534 -144.7527 -150.7742 -5.5216 -11.1527 -8.0521

JOB |

Energies

Energy Value Units
SCF Done: -1075.54783476 Eh
Zero-point correction 0.445897 Eh
Thermal correction to Energy 0.471915 Eh
Thermal correction to Enthalpy 0.472860 Eh
Thermal correction to Gibbs Free Energy 0.387646 Eh
Sum of electronic and zero-point Energies -1075.101938 Eh
Sum of electronic and thermal Energies -1075.075919 Eh
Sum of electronic and thermal Enthalpies -1075.074975 Eh
Sum of electronic and thermal Free Energies -1075.160189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3696 2.9017 -2.9418 5.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0100 -143.1196 -150.4470 5.2925 -12.2438 6.7257

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