GENERAL INFO

Title: 000206551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO2
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: -1020.24829217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1704 -1.5352 -1.0511 1.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4876 -137.3877 -142.7770 -16.8339 4.0949 -6.6177

JOB |

Energies

Energy Value Units
SCF Done: -1020.24825048 Eh
Zero-point correction 0.430968 Eh
Thermal correction to Energy 0.454765 Eh
Thermal correction to Enthalpy 0.455709 Eh
Thermal correction to Gibbs Free Energy 0.374112 Eh
Sum of electronic and zero-point Energies -1019.817283 Eh
Sum of electronic and thermal Energies -1019.793486 Eh
Sum of electronic and thermal Enthalpies -1019.792542 Eh
Sum of electronic and thermal Free Energies -1019.874138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1340 1.6042 0.9485 1.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7278 -143.3238 -141.1329 12.7320 -7.5965 -6.9953

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