GENERAL INFO

Title: 000233787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N9
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: -998.246797122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1675 -4.6913 0.7935 6.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6562 -123.3761 -136.8667 -15.8464 -12.7353 -1.7662

JOB |

Energies

Energy Value Units
SCF Done: -998.246721565 Eh
Zero-point correction 0.331480 Eh
Thermal correction to Energy 0.351602 Eh
Thermal correction to Enthalpy 0.352546 Eh
Thermal correction to Gibbs Free Energy 0.279715 Eh
Sum of electronic and zero-point Energies -997.915242 Eh
Sum of electronic and thermal Energies -997.895119 Eh
Sum of electronic and thermal Enthalpies -997.894175 Eh
Sum of electronic and thermal Free Energies -997.967007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8417 4.6364 -1.9353 6.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6485 -126.5876 -134.4051 19.7768 8.8099 -3.1050

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