GENERAL INFO

Title: 000214738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO
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: -943.933227502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0474 2.2959 -1.9594 4.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8580 -132.5786 -135.6578 0.3244 -0.1942 2.2238

JOB |

Energies

Energy Value Units
SCF Done: -943.933232042 Eh
Zero-point correction 0.406552 Eh
Thermal correction to Energy 0.428021 Eh
Thermal correction to Enthalpy 0.428965 Eh
Thermal correction to Gibbs Free Energy 0.356023 Eh
Sum of electronic and zero-point Energies -943.526680 Eh
Sum of electronic and thermal Energies -943.505211 Eh
Sum of electronic and thermal Enthalpies -943.504267 Eh
Sum of electronic and thermal Free Energies -943.577209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9295 2.3898 2.0253 4.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5513 -132.0923 -135.9087 -0.0958 -0.4848 -1.9811

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