GENERAL INFO

Title: 000202830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: -1096.34784693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8749 -0.0660 -1.8136 2.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1045 -146.3920 -150.8874 -3.3705 -0.8381 2.5670

JOB |

Energies

Energy Value Units
SCF Done: -1096.34782332 Eh
Zero-point correction 0.448482 Eh
Thermal correction to Energy 0.470741 Eh
Thermal correction to Enthalpy 0.471685 Eh
Thermal correction to Gibbs Free Energy 0.394863 Eh
Sum of electronic and zero-point Energies -1095.899342 Eh
Sum of electronic and thermal Energies -1095.877083 Eh
Sum of electronic and thermal Enthalpies -1095.876138 Eh
Sum of electronic and thermal Free Energies -1095.952960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8909 0.1715 1.7987 2.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5285 -146.1797 -151.3147 3.8179 1.2007 2.2244

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