GENERAL INFO

Title: 000257411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161874
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: -1022.60885161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4391 1.1823 -1.7649 2.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6500 -143.1291 -140.6289 21.1608 7.4043 -0.2042

JOB |

Energies

Energy Value Units
SCF Done: -1022.60884180 Eh
Zero-point correction 0.478912 Eh
Thermal correction to Energy 0.501285 Eh
Thermal correction to Enthalpy 0.502229 Eh
Thermal correction to Gibbs Free Energy 0.429642 Eh
Sum of electronic and zero-point Energies -1022.129929 Eh
Sum of electronic and thermal Energies -1022.107557 Eh
Sum of electronic and thermal Enthalpies -1022.106613 Eh
Sum of electronic and thermal Free Energies -1022.179200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4319 -1.2655 1.7124 2.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9177 -142.8083 -140.7932 -20.5248 -8.3183 -0.2011

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