GENERAL INFO

Title: 000085850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 4
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: -687.247669444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0307 1.2558 -2.3960 3.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7923 -122.0223 -98.7646 12.5397 7.7962 -8.6868

JOB |

Energies

Energy Value Units
SCF Done: -687.247649130 Eh
Zero-point correction 0.300692 Eh
Thermal correction to Energy 0.319593 Eh
Thermal correction to Enthalpy 0.320537 Eh
Thermal correction to Gibbs Free Energy 0.253324 Eh
Sum of electronic and zero-point Energies -686.946957 Eh
Sum of electronic and thermal Energies -686.928056 Eh
Sum of electronic and thermal Enthalpies -686.927112 Eh
Sum of electronic and thermal Free Energies -686.994325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0801 -1.0561 2.4488 3.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2530 -124.0585 -99.2291 -10.0198 -7.2721 -8.8288

Report data Creative Commons License
This HTML file Creative Commons License