GENERAL INFO

Title: 000205705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124581
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: -946.299537036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0930 0.8739 -1.0115 1.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7671 -131.6323 -137.5652 8.0469 2.2195 -2.4282

JOB |

Energies

Energy Value Units
SCF Done: -946.299418541 Eh
Zero-point correction 0.451530 Eh
Thermal correction to Energy 0.474023 Eh
Thermal correction to Enthalpy 0.474967 Eh
Thermal correction to Gibbs Free Energy 0.397390 Eh
Sum of electronic and zero-point Energies -945.847888 Eh
Sum of electronic and thermal Energies -945.825395 Eh
Sum of electronic and thermal Enthalpies -945.824451 Eh
Sum of electronic and thermal Free Energies -945.902028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2171 -0.6525 1.0365 1.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9318 -129.5002 -137.4179 -4.0336 -2.4469 -1.7212

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