GENERAL INFO

Title: 000222753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO
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: -907.039394574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2474 -0.1750 -0.1572 2.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3831 -133.6855 -129.6785 0.8585 1.2737 -0.3204

JOB |

Energies

Energy Value Units
SCF Done: -907.039338962 Eh
Zero-point correction 0.420336 Eh
Thermal correction to Energy 0.443285 Eh
Thermal correction to Enthalpy 0.444229 Eh
Thermal correction to Gibbs Free Energy 0.363866 Eh
Sum of electronic and zero-point Energies -906.619003 Eh
Sum of electronic and thermal Energies -906.596054 Eh
Sum of electronic and thermal Enthalpies -906.595110 Eh
Sum of electronic and thermal Free Energies -906.675473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1723 -0.4608 0.4156 2.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3586 -132.5189 -130.1906 -2.2414 2.4865 1.2698

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