GENERAL INFO

Title: 000230543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29NO2
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: -983.401564827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3005 0.7835 4.5751 4.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0171 -133.1981 -149.5572 3.1270 1.4209 -1.1772

JOB |

Energies

Energy Value Units
SCF Done: -983.401602851 Eh
Zero-point correction 0.449950 Eh
Thermal correction to Energy 0.472950 Eh
Thermal correction to Enthalpy 0.473895 Eh
Thermal correction to Gibbs Free Energy 0.395809 Eh
Sum of electronic and zero-point Energies -982.951652 Eh
Sum of electronic and thermal Energies -982.928653 Eh
Sum of electronic and thermal Enthalpies -982.927708 Eh
Sum of electronic and thermal Free Energies -983.005794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2092 0.0843 4.6659 4.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5137 -132.8713 -149.5925 2.9263 -2.5278 -2.4515

Report data Creative Commons License
This HTML file Creative Commons License