GENERAL INFO

Title: 000170825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1098.70075296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9961 -2.7388 0.9383 5.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9964 -158.0860 -154.6547 24.3740 -13.4581 6.6755

JOB |

Energies

Energy Value Units
SCF Done: -1098.70072251 Eh
Zero-point correction 0.487417 Eh
Thermal correction to Energy 0.511434 Eh
Thermal correction to Enthalpy 0.512378 Eh
Thermal correction to Gibbs Free Energy 0.436415 Eh
Sum of electronic and zero-point Energies -1098.213305 Eh
Sum of electronic and thermal Energies -1098.189289 Eh
Sum of electronic and thermal Enthalpies -1098.188344 Eh
Sum of electronic and thermal Free Energies -1098.264307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9075 -2.8382 1.0941 5.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5121 -159.1037 -155.7314 25.6296 -15.5658 7.9388

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