GENERAL INFO

Title: 000206313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29NO
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: -946.283745338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8203 0.5691 2.0110 2.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1072 -135.3078 -141.7439 -0.8668 3.7318 4.6416

JOB |

Energies

Energy Value Units
SCF Done: -946.283714723 Eh
Zero-point correction 0.447797 Eh
Thermal correction to Energy 0.470883 Eh
Thermal correction to Enthalpy 0.471827 Eh
Thermal correction to Gibbs Free Energy 0.397084 Eh
Sum of electronic and zero-point Energies -945.835918 Eh
Sum of electronic and thermal Energies -945.812832 Eh
Sum of electronic and thermal Enthalpies -945.811888 Eh
Sum of electronic and thermal Free Energies -945.886631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5016 -0.6784 -2.0807 2.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3970 -134.6090 -142.9054 -0.9427 -1.0003 4.1318

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