GENERAL INFO

Title: 000049194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 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: -802.261182176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0148 1.6345 -0.6547 1.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6300 -103.5849 -109.2852 5.3805 -2.0101 -1.3718

JOB |

Energies

Energy Value Units
SCF Done: -802.261188293 Eh
Zero-point correction 0.287479 Eh
Thermal correction to Energy 0.305732 Eh
Thermal correction to Enthalpy 0.306676 Eh
Thermal correction to Gibbs Free Energy 0.240937 Eh
Sum of electronic and zero-point Energies -801.973709 Eh
Sum of electronic and thermal Energies -801.955456 Eh
Sum of electronic and thermal Enthalpies -801.954512 Eh
Sum of electronic and thermal Free Energies -802.020252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1893 1.6785 0.4962 1.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2488 -105.0115 -109.3092 -5.7228 -1.8495 0.8734

Report data Creative Commons License
This HTML file Creative Commons License