GENERAL INFO

Title: 000049348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -981.010438936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6500 -0.4680 -1.7851 2.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3174 -136.4125 -134.3374 -3.5521 -1.5275 3.9084

JOB |

Energies

Energy Value Units
SCF Done: -981.010415436 Eh
Zero-point correction 0.403767 Eh
Thermal correction to Energy 0.426254 Eh
Thermal correction to Enthalpy 0.427198 Eh
Thermal correction to Gibbs Free Energy 0.348197 Eh
Sum of electronic and zero-point Energies -980.606649 Eh
Sum of electronic and thermal Energies -980.584162 Eh
Sum of electronic and thermal Enthalpies -980.583218 Eh
Sum of electronic and thermal Free Energies -980.662219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7065 0.0619 1.7923 2.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9080 -131.7848 -135.0532 8.3902 -0.1166 4.1417

Report data Creative Commons License
This HTML file Creative Commons License