GENERAL INFO

Title: 000056616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -897.886001056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6640 -8.9651 2.8800 9.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5770 -117.2371 -116.7862 4.1425 -7.2439 6.0107

JOB |

Energies

Energy Value Units
SCF Done: -897.885942989 Eh
Zero-point correction 0.351099 Eh
Thermal correction to Energy 0.373455 Eh
Thermal correction to Enthalpy 0.374399 Eh
Thermal correction to Gibbs Free Energy 0.296549 Eh
Sum of electronic and zero-point Energies -897.534844 Eh
Sum of electronic and thermal Energies -897.512488 Eh
Sum of electronic and thermal Enthalpies -897.511544 Eh
Sum of electronic and thermal Free Energies -897.589394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1423 9.4657 -1.2555 9.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2175 -122.4761 -113.4328 7.8908 3.8617 -2.9816

Report data Creative Commons License
This HTML file Creative Commons License