GENERAL INFO

Title: 000146384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1097.54357693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5500 -0.5459 0.0438 2.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6376 -155.7290 -153.7952 -0.8878 -5.6415 2.2139

JOB |

Energies

Energy Value Units
SCF Done: -1097.54352613 Eh
Zero-point correction 0.468281 Eh
Thermal correction to Energy 0.492214 Eh
Thermal correction to Enthalpy 0.493158 Eh
Thermal correction to Gibbs Free Energy 0.412282 Eh
Sum of electronic and zero-point Energies -1097.075245 Eh
Sum of electronic and thermal Energies -1097.051312 Eh
Sum of electronic and thermal Enthalpies -1097.050368 Eh
Sum of electronic and thermal Free Energies -1097.131244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5465 -0.5517 -0.1117 2.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8986 -155.1810 -154.3363 1.6825 -5.4966 -2.4055

Report data Creative Commons License
This HTML file Creative Commons License