GENERAL INFO

Title: 000222051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29NO2
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: -1021.43001702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0361 0.7155 1.2174 1.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6330 -142.4143 -142.4200 -5.3737 0.6842 2.2431

JOB |

Energies

Energy Value Units
SCF Done: -1021.42997492 Eh
Zero-point correction 0.454044 Eh
Thermal correction to Energy 0.478020 Eh
Thermal correction to Enthalpy 0.478964 Eh
Thermal correction to Gibbs Free Energy 0.397486 Eh
Sum of electronic and zero-point Energies -1020.975931 Eh
Sum of electronic and thermal Energies -1020.951955 Eh
Sum of electronic and thermal Enthalpies -1020.951011 Eh
Sum of electronic and thermal Free Energies -1021.032489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0141 1.0235 0.9954 1.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8544 -141.3201 -143.8410 -4.6153 2.0514 1.9593

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