GENERAL INFO

Title: 000194252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -982.193288983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5600 1.3179 -4.3826 4.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0599 -127.0965 -139.5741 -5.3856 3.0714 1.2760

JOB |

Energies

Energy Value Units
SCF Done: -982.193283857 Eh
Zero-point correction 0.428102 Eh
Thermal correction to Energy 0.449403 Eh
Thermal correction to Enthalpy 0.450347 Eh
Thermal correction to Gibbs Free Energy 0.379032 Eh
Sum of electronic and zero-point Energies -981.765182 Eh
Sum of electronic and thermal Energies -981.743881 Eh
Sum of electronic and thermal Enthalpies -981.742937 Eh
Sum of electronic and thermal Free Energies -981.814252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5798 -1.2806 4.3910 4.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0555 -127.1016 -139.8199 5.0844 -3.5543 1.3022

Report data Creative Commons License
This HTML file Creative Commons License