GENERAL INFO

Title: 000199347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -723.024287729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1494 0.7686 1.5282 5.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3254 -89.9788 -95.0025 11.8536 10.3472 6.4943

JOB |

Energies

Energy Value Units
SCF Done: -723.024272034 Eh
Zero-point correction 0.271990 Eh
Thermal correction to Energy 0.287774 Eh
Thermal correction to Enthalpy 0.288718 Eh
Thermal correction to Gibbs Free Energy 0.227640 Eh
Sum of electronic and zero-point Energies -722.752282 Eh
Sum of electronic and thermal Energies -722.736498 Eh
Sum of electronic and thermal Enthalpies -722.735554 Eh
Sum of electronic and thermal Free Energies -722.796632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0903 -1.8780 0.0031 5.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4546 -88.6204 -99.0735 -18.0256 0.3060 3.4184

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