GENERAL INFO

Title: 000235193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29NO2
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: -1021.50779063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1526 2.2419 -0.0217 2.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8275 -144.0825 -149.6866 -7.4913 0.0979 0.0758

JOB |

Energies

Energy Value Units
SCF Done: -1021.50779588 Eh
Zero-point correction 0.454206 Eh
Thermal correction to Energy 0.479669 Eh
Thermal correction to Enthalpy 0.480613 Eh
Thermal correction to Gibbs Free Energy 0.393930 Eh
Sum of electronic and zero-point Energies -1021.053590 Eh
Sum of electronic and thermal Energies -1021.028127 Eh
Sum of electronic and thermal Enthalpies -1021.027182 Eh
Sum of electronic and thermal Free Energies -1021.113866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1736 2.2311 0.0006 2.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0969 -143.8627 -149.6845 -8.6745 0.0675 0.0983

Report data Creative Commons License
This HTML file Creative Commons License