GENERAL INFO

Title: 000052660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 35 N 1 O 1
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: -1025.99412037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0983 -1.0882 0.8190 1.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0105 -149.9283 -149.2274 0.7119 0.1664 2.7310

JOB |

Energies

Energy Value Units
SCF Done: -1025.99412769 Eh
Zero-point correction 0.533531 Eh
Thermal correction to Energy 0.557199 Eh
Thermal correction to Enthalpy 0.558143 Eh
Thermal correction to Gibbs Free Energy 0.479916 Eh
Sum of electronic and zero-point Energies -1025.460597 Eh
Sum of electronic and thermal Energies -1025.436929 Eh
Sum of electronic and thermal Enthalpies -1025.435984 Eh
Sum of electronic and thermal Free Energies -1025.514212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0963 -1.0939 -0.8116 1.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0156 -150.0837 -149.1973 -0.7487 0.1409 -2.7756

Report data Creative Commons License
This HTML file Creative Commons License