GENERAL INFO

Title: 000222042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H31NO2
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: -1022.65444163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2328 0.4525 1.7111 2.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5068 -143.4611 -145.2185 -1.5353 1.6837 -0.5758

JOB |

Energies

Energy Value Units
SCF Done: -1022.65446237 Eh
Zero-point correction 0.477138 Eh
Thermal correction to Energy 0.501294 Eh
Thermal correction to Enthalpy 0.502239 Eh
Thermal correction to Gibbs Free Energy 0.419306 Eh
Sum of electronic and zero-point Energies -1022.177324 Eh
Sum of electronic and thermal Energies -1022.153168 Eh
Sum of electronic and thermal Enthalpies -1022.152224 Eh
Sum of electronic and thermal Free Energies -1022.235156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1349 0.9846 -1.5464 2.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7562 -143.0969 -144.4016 3.5269 -0.0126 0.7994

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