GENERAL INFO

Title: 000125934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 O 2
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: -1021.39490901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2478 -0.6873 0.9196 1.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3560 -141.2391 -136.6066 7.0405 9.2964 4.7064

JOB |

Energies

Energy Value Units
SCF Done: -1021.39483415 Eh
Zero-point correction 0.456897 Eh
Thermal correction to Energy 0.479028 Eh
Thermal correction to Enthalpy 0.479972 Eh
Thermal correction to Gibbs Free Energy 0.405909 Eh
Sum of electronic and zero-point Energies -1020.937937 Eh
Sum of electronic and thermal Energies -1020.915807 Eh
Sum of electronic and thermal Enthalpies -1020.914862 Eh
Sum of electronic and thermal Free Energies -1020.988925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0595 -0.4725 -1.0742 1.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1003 -133.0583 -139.8625 -8.7172 5.2498 -6.4528

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