GENERAL INFO

Title: 000228099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21N3O
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: -670.322481564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4303 -5.4628 -1.9118 5.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6065 -94.8101 -92.2746 -15.0434 -7.2957 -0.8118

JOB |

Energies

Energy Value Units
SCF Done: -670.322502160 Eh
Zero-point correction 0.308696 Eh
Thermal correction to Energy 0.327380 Eh
Thermal correction to Enthalpy 0.328324 Eh
Thermal correction to Gibbs Free Energy 0.261268 Eh
Sum of electronic and zero-point Energies -670.013806 Eh
Sum of electronic and thermal Energies -669.995122 Eh
Sum of electronic and thermal Enthalpies -669.994178 Eh
Sum of electronic and thermal Free Energies -670.061234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1823 5.4451 -2.0004 5.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2542 -98.4733 -92.7723 -13.7588 7.1964 2.2333

Report data Creative Commons License
This HTML file Creative Commons License