GENERAL INFO

Title: 000099432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63515
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: -934.850679354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2379 0.6109 0.2137 4.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9662 -113.2859 -122.7399 18.4842 8.5691 2.5309

JOB |

Energies

Energy Value Units
SCF Done: -934.850647584 Eh
Zero-point correction 0.337483 Eh
Thermal correction to Energy 0.359607 Eh
Thermal correction to Enthalpy 0.360551 Eh
Thermal correction to Gibbs Free Energy 0.283469 Eh
Sum of electronic and zero-point Energies -934.513164 Eh
Sum of electronic and thermal Energies -934.491040 Eh
Sum of electronic and thermal Enthalpies -934.490096 Eh
Sum of electronic and thermal Free Energies -934.567178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2583 -0.4942 -0.0694 4.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9521 -111.3046 -123.3323 -21.1214 -3.6888 0.5356

Report data Creative Commons License
This HTML file Creative Commons License