GENERAL INFO

Title: 000241826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4
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: -723.065728592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2025 -1.1429 -0.0325 1.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1971 -80.6852 -107.0063 1.0827 0.3425 1.2518

JOB |

Energies

Energy Value Units
SCF Done: -723.065713669 Eh
Zero-point correction 0.269434 Eh
Thermal correction to Energy 0.285330 Eh
Thermal correction to Enthalpy 0.286274 Eh
Thermal correction to Gibbs Free Energy 0.225892 Eh
Sum of electronic and zero-point Energies -722.796280 Eh
Sum of electronic and thermal Energies -722.780384 Eh
Sum of electronic and thermal Enthalpies -722.779440 Eh
Sum of electronic and thermal Free Energies -722.839822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1822 -1.1638 0.0410 1.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2782 -80.5711 -107.0770 0.8485 0.1354 0.1131

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