GENERAL INFO

Title: 000277629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O3
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: -803.485413816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1940 0.9415 0.6704 1.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2064 -108.2732 -107.2075 2.1494 1.7535 5.3848

JOB |

Energies

Energy Value Units
SCF Done: -803.485493228 Eh
Zero-point correction 0.312011 Eh
Thermal correction to Energy 0.330512 Eh
Thermal correction to Enthalpy 0.331456 Eh
Thermal correction to Gibbs Free Energy 0.263225 Eh
Sum of electronic and zero-point Energies -803.173482 Eh
Sum of electronic and thermal Energies -803.154981 Eh
Sum of electronic and thermal Enthalpies -803.154037 Eh
Sum of electronic and thermal Free Energies -803.222268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1855 0.9821 -0.6257 1.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6426 -107.7001 -107.7514 -2.0211 1.4770 -5.4200

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