GENERAL INFO

Title: 000250559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155993
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: -728.260262026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -1.4944 0.0063 1.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6854 -84.2217 -97.7983 -0.0982 -28.9974 -0.0465

JOB |

Energies

Energy Value Units
SCF Done: -728.260266912 Eh
Zero-point correction 0.304376 Eh
Thermal correction to Energy 0.323268 Eh
Thermal correction to Enthalpy 0.324213 Eh
Thermal correction to Gibbs Free Energy 0.251679 Eh
Sum of electronic and zero-point Energies -727.955891 Eh
Sum of electronic and thermal Energies -727.936998 Eh
Sum of electronic and thermal Enthalpies -727.936054 Eh
Sum of electronic and thermal Free Energies -728.008588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -1.4944 0.0003 1.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0800 -84.4439 -97.4036 -0.0136 -28.8318 0.0008

Report data Creative Commons License
This HTML file Creative Commons License