GENERAL INFO

Title: 000205676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O
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: -1000.43088271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5017 3.6882 -1.9330 6.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6403 -147.1360 -138.6051 1.4271 -3.7210 5.9216

JOB |

Energies

Energy Value Units
SCF Done: -1000.43079855 Eh
Zero-point correction 0.443222 Eh
Thermal correction to Energy 0.467188 Eh
Thermal correction to Enthalpy 0.468133 Eh
Thermal correction to Gibbs Free Energy 0.387029 Eh
Sum of electronic and zero-point Energies -999.987576 Eh
Sum of electronic and thermal Energies -999.963610 Eh
Sum of electronic and thermal Enthalpies -999.962666 Eh
Sum of electronic and thermal Free Energies -1000.043769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4858 2.9479 2.9716 6.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6888 -143.3090 -141.9560 4.1364 0.5489 -7.3267

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