GENERAL INFO

Title: 000223460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N4
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: -649.254543899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6507 -1.1768 -1.6397 2.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9834 -92.8699 -91.8936 -1.1973 7.6695 -7.7086

JOB |

Energies

Energy Value Units
SCF Done: -649.254534161 Eh
Zero-point correction 0.305070 Eh
Thermal correction to Energy 0.319924 Eh
Thermal correction to Enthalpy 0.320868 Eh
Thermal correction to Gibbs Free Energy 0.259967 Eh
Sum of electronic and zero-point Energies -648.949464 Eh
Sum of electronic and thermal Energies -648.934610 Eh
Sum of electronic and thermal Enthalpies -648.933666 Eh
Sum of electronic and thermal Free Energies -648.994567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6904 -1.1278 1.6579 2.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7940 -92.5484 -92.4189 1.5209 7.5303 7.9401

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