GENERAL INFO

Title: 000039803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 3
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: -825.387738494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1206 -1.0608 0.6490 3.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6042 -95.5619 -106.6771 -10.6082 7.8450 1.6474

JOB |

Energies

Energy Value Units
SCF Done: -825.387732904 Eh
Zero-point correction 0.327172 Eh
Thermal correction to Energy 0.345720 Eh
Thermal correction to Enthalpy 0.346665 Eh
Thermal correction to Gibbs Free Energy 0.281192 Eh
Sum of electronic and zero-point Energies -825.060561 Eh
Sum of electronic and thermal Energies -825.042012 Eh
Sum of electronic and thermal Enthalpies -825.041068 Eh
Sum of electronic and thermal Free Energies -825.106541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0683 1.0713 0.8474 3.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7907 -95.9383 -107.5310 -10.1270 -9.2989 -0.9950

Report data Creative Commons License
This HTML file Creative Commons License