GENERAL INFO

Title: 000298108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O3
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: -841.451570882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1086 -2.8712 -0.1254 3.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9557 -107.2971 -108.7037 10.2546 1.1317 -5.3692

JOB |

Energies

Energy Value Units
SCF Done: -841.451631953 Eh
Zero-point correction 0.316383 Eh
Thermal correction to Energy 0.335208 Eh
Thermal correction to Enthalpy 0.336152 Eh
Thermal correction to Gibbs Free Energy 0.268222 Eh
Sum of electronic and zero-point Energies -841.135249 Eh
Sum of electronic and thermal Energies -841.116424 Eh
Sum of electronic and thermal Enthalpies -841.115480 Eh
Sum of electronic and thermal Free Energies -841.183410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3477 1.8545 2.0560 3.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8267 -115.3856 -102.8565 4.9782 6.3704 -1.2379

Report data Creative Commons License
This HTML file Creative Commons License