GENERAL INFO

Title: 000295281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O3
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: -879.582317870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4019 -5.7260 1.9785 6.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7055 -116.2022 -114.6560 -2.4286 -2.1195 -2.1955

JOB |

Energies

Energy Value Units
SCF Done: -879.582302869 Eh
Zero-point correction 0.322135 Eh
Thermal correction to Energy 0.341818 Eh
Thermal correction to Enthalpy 0.342762 Eh
Thermal correction to Gibbs Free Energy 0.271867 Eh
Sum of electronic and zero-point Energies -879.260167 Eh
Sum of electronic and thermal Energies -879.240485 Eh
Sum of electronic and thermal Enthalpies -879.239541 Eh
Sum of electronic and thermal Free Energies -879.310435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4079 5.6211 -2.2500 6.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2287 -116.8358 -114.4200 3.2460 2.3273 -1.9687

Report data Creative Commons License
This HTML file Creative Commons License