GENERAL INFO

Title: 000042043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1174.27213850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6793 -2.8799 -1.1703 13.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7413 -143.3871 -139.6166 14.7601 10.6695 12.8527

JOB |

Energies

Energy Value Units
SCF Done: -1174.27202676 Eh
Zero-point correction 0.503465 Eh
Thermal correction to Energy 0.531343 Eh
Thermal correction to Enthalpy 0.532287 Eh
Thermal correction to Gibbs Free Energy 0.440850 Eh
Sum of electronic and zero-point Energies -1173.768561 Eh
Sum of electronic and thermal Energies -1173.740684 Eh
Sum of electronic and thermal Enthalpies -1173.739740 Eh
Sum of electronic and thermal Free Energies -1173.831177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4365 1.5657 -1.3903 11.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7948 -132.5924 -153.7008 -9.8743 -0.3317 -3.6182

Report data Creative Commons License
This HTML file Creative Commons License