GENERAL INFO

Title: 000048811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -803.487317318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1899 1.3696 0.4183 1.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7436 -107.0631 -112.3734 -6.9608 -2.6013 2.2375

JOB |

Energies

Energy Value Units
SCF Done: -803.487259400 Eh
Zero-point correction 0.310644 Eh
Thermal correction to Energy 0.328559 Eh
Thermal correction to Enthalpy 0.329503 Eh
Thermal correction to Gibbs Free Energy 0.264242 Eh
Sum of electronic and zero-point Energies -803.176615 Eh
Sum of electronic and thermal Energies -803.158701 Eh
Sum of electronic and thermal Enthalpies -803.157756 Eh
Sum of electronic and thermal Free Energies -803.223018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1035 1.4090 0.3007 1.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8863 -107.6074 -112.7646 -7.0040 -1.9754 1.5476

Report data Creative Commons License
This HTML file Creative Commons License