GENERAL INFO

Title: 000038701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 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: -934.736075730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7762 1.9531 -0.8801 3.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0118 -114.9796 -126.6793 -10.2142 -10.0240 4.6372

JOB |

Energies

Energy Value Units
SCF Done: -934.736131700 Eh
Zero-point correction 0.338759 Eh
Thermal correction to Energy 0.358492 Eh
Thermal correction to Enthalpy 0.359437 Eh
Thermal correction to Gibbs Free Energy 0.289031 Eh
Sum of electronic and zero-point Energies -934.397373 Eh
Sum of electronic and thermal Energies -934.377639 Eh
Sum of electronic and thermal Enthalpies -934.376695 Eh
Sum of electronic and thermal Free Energies -934.447101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6439 -2.2579 -0.4553 3.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5610 -123.7856 -119.7876 1.7566 13.4325 6.1101

Report data Creative Commons License
This HTML file Creative Commons License