GENERAL INFO

Title: 000236602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O2
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: -728.252661327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7174 -4.8161 -0.2502 5.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0299 -102.0722 -96.5448 -9.5455 -0.6888 0.6195

JOB |

Energies

Energy Value Units
SCF Done: -728.252659855 Eh
Zero-point correction 0.304619 Eh
Thermal correction to Energy 0.321883 Eh
Thermal correction to Enthalpy 0.322827 Eh
Thermal correction to Gibbs Free Energy 0.260012 Eh
Sum of electronic and zero-point Energies -727.948041 Eh
Sum of electronic and thermal Energies -727.930777 Eh
Sum of electronic and thermal Enthalpies -727.929833 Eh
Sum of electronic and thermal Free Energies -727.992648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7707 -4.7967 0.2514 5.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8560 -103.2218 -96.5620 9.0639 -0.6867 -0.4273

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