GENERAL INFO

Title: 000257324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21N3O2
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: -783.586303753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1995 4.4421 2.3964 7.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3481 -118.6967 -103.2514 7.0731 3.8595 0.0582

JOB |

Energies

Energy Value Units
SCF Done: -783.586241919 Eh
Zero-point correction 0.322620 Eh
Thermal correction to Energy 0.341702 Eh
Thermal correction to Enthalpy 0.342647 Eh
Thermal correction to Gibbs Free Energy 0.272668 Eh
Sum of electronic and zero-point Energies -783.263622 Eh
Sum of electronic and thermal Energies -783.244540 Eh
Sum of electronic and thermal Enthalpies -783.243595 Eh
Sum of electronic and thermal Free Energies -783.313574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6480 -7.8405 -1.4194 7.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7176 -121.3352 -102.9364 7.4050 -3.6594 -0.8727

Report data Creative Commons License
This HTML file Creative Commons License