GENERAL INFO

Title: 000246956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27NO
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: -983.142121997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4919 -1.0679 2.2789 3.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2701 -137.5335 -140.2471 1.4267 -1.6085 -3.5298

JOB |

Energies

Energy Value Units
SCF Done: -983.142159709 Eh
Zero-point correction 0.433872 Eh
Thermal correction to Energy 0.455896 Eh
Thermal correction to Enthalpy 0.456840 Eh
Thermal correction to Gibbs Free Energy 0.381457 Eh
Sum of electronic and zero-point Energies -982.708287 Eh
Sum of electronic and thermal Energies -982.686264 Eh
Sum of electronic and thermal Enthalpies -982.685319 Eh
Sum of electronic and thermal Free Energies -982.760703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3784 -0.7479 -2.5156 3.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6331 -139.0775 -139.1077 -1.3970 -2.3009 3.4911

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