GENERAL INFO

Title: 000197198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117177
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: -980.994405242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0636 0.1483 1.1079 1.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3130 -131.5117 -135.3979 9.1385 -9.6796 -2.0400

JOB |

Energies

Energy Value Units
SCF Done: -980.994761285 Eh
Zero-point correction 0.404571 Eh
Thermal correction to Energy 0.425903 Eh
Thermal correction to Enthalpy 0.426848 Eh
Thermal correction to Gibbs Free Energy 0.354866 Eh
Sum of electronic and zero-point Energies -980.590191 Eh
Sum of electronic and thermal Energies -980.568858 Eh
Sum of electronic and thermal Enthalpies -980.567914 Eh
Sum of electronic and thermal Free Energies -980.639895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0326 -0.0420 1.1182 1.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3938 -130.2619 -135.6143 10.5952 -8.1010 -1.8527

Report data Creative Commons License
This HTML file Creative Commons License