GENERAL INFO

Title: 000265619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N10
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: -1015.56141708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7038 -103.6818 -133.5653 -0.1088 -15.1055 -0.1367

JOB |

Energies

Energy Value Units
SCF Done: -1015.56141727 Eh
Zero-point correction 0.342293 Eh
Thermal correction to Energy 0.363695 Eh
Thermal correction to Enthalpy 0.364639 Eh
Thermal correction to Gibbs Free Energy 0.287552 Eh
Sum of electronic and zero-point Energies -1015.219124 Eh
Sum of electronic and thermal Energies -1015.197723 Eh
Sum of electronic and thermal Enthalpies -1015.196778 Eh
Sum of electronic and thermal Free Energies -1015.273866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5816 -103.6812 -133.6879 -0.0208 -14.9069 -0.0189

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