GENERAL INFO

Title: 000277208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O3
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: -764.234271396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3737 1.3324 0.4165 1.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0538 -95.5277 -103.6752 -3.6068 -1.0229 3.2526

JOB |

Energies

Energy Value Units
SCF Done: -764.234236220 Eh
Zero-point correction 0.282899 Eh
Thermal correction to Energy 0.300311 Eh
Thermal correction to Enthalpy 0.301255 Eh
Thermal correction to Gibbs Free Energy 0.237998 Eh
Sum of electronic and zero-point Energies -763.951338 Eh
Sum of electronic and thermal Energies -763.933925 Eh
Sum of electronic and thermal Enthalpies -763.932981 Eh
Sum of electronic and thermal Free Energies -763.996238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6519 1.7986 0.4198 1.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1292 -94.4403 -104.0340 1.7620 0.6549 2.8113

Report data Creative Commons License
This HTML file Creative Commons License