GENERAL INFO

Title: 000043359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29332
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: -825.392268690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0743 -3.0158 -1.5750 3.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9595 -105.0834 -105.1297 2.1440 -1.0310 2.0784

JOB |

Energies

Energy Value Units
SCF Done: -825.392256980 Eh
Zero-point correction 0.327055 Eh
Thermal correction to Energy 0.346287 Eh
Thermal correction to Enthalpy 0.347231 Eh
Thermal correction to Gibbs Free Energy 0.278755 Eh
Sum of electronic and zero-point Energies -825.065202 Eh
Sum of electronic and thermal Energies -825.045970 Eh
Sum of electronic and thermal Enthalpies -825.045026 Eh
Sum of electronic and thermal Free Energies -825.113502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0677 -3.0799 -1.4463 3.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9066 -104.9627 -105.5145 2.2093 -0.9525 1.9018

Report data Creative Commons License
This HTML file Creative Commons License