GENERAL INFO

Title: 000216147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O
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: -998.034325758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5795 -2.0185 -0.2255 2.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2992 -148.2349 -135.9076 -4.0555 5.2279 -3.7282

JOB |

Energies

Energy Value Units
SCF Done: -998.034251784 Eh
Zero-point correction 0.402105 Eh
Thermal correction to Energy 0.423181 Eh
Thermal correction to Enthalpy 0.424125 Eh
Thermal correction to Gibbs Free Energy 0.350886 Eh
Sum of electronic and zero-point Energies -997.632146 Eh
Sum of electronic and thermal Energies -997.611071 Eh
Sum of electronic and thermal Enthalpies -997.610126 Eh
Sum of electronic and thermal Free Energies -997.683366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5807 1.9728 -0.4710 2.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7731 -146.9027 -136.9015 -4.8380 -4.7294 5.0239

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