GENERAL INFO

Title: 000223725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N6
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: -796.701130934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6650 -1.7707 0.1954 2.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2367 -108.1411 -108.6057 4.7431 -0.0309 -2.5536

JOB |

Energies

Energy Value Units
SCF Done: -796.701187259 Eh
Zero-point correction 0.319680 Eh
Thermal correction to Energy 0.338342 Eh
Thermal correction to Enthalpy 0.339286 Eh
Thermal correction to Gibbs Free Energy 0.270992 Eh
Sum of electronic and zero-point Energies -796.381508 Eh
Sum of electronic and thermal Energies -796.362846 Eh
Sum of electronic and thermal Enthalpies -796.361901 Eh
Sum of electronic and thermal Free Energies -796.430195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6532 -1.7620 0.3288 2.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2063 -106.9433 -109.9991 -3.9640 1.2505 2.0324

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