GENERAL INFO

Title: 000002458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228
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: -981.004619151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4188 1.0054 0.2665 3.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4334 -137.3549 -139.7243 6.0356 7.7744 4.4057

JOB |

Energies

Energy Value Units
SCF Done: -981.004621337 Eh
Zero-point correction 0.399559 Eh
Thermal correction to Energy 0.423472 Eh
Thermal correction to Enthalpy 0.424417 Eh
Thermal correction to Gibbs Free Energy 0.345198 Eh
Sum of electronic and zero-point Energies -980.605062 Eh
Sum of electronic and thermal Energies -980.581149 Eh
Sum of electronic and thermal Enthalpies -980.580205 Eh
Sum of electronic and thermal Free Energies -980.659423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3801 -1.1429 0.1920 3.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9692 -136.4545 -140.1730 7.1950 -7.3103 -4.5639

Report data Creative Commons License
This HTML file Creative Commons License