GENERAL INFO

Title: 000298480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4
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: -721.792537322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7136 0.1622 0.5711 8.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3535 -105.3655 -86.8296 -2.1693 -3.3814 0.7033

JOB |

Energies

Energy Value Units
SCF Done: -721.792535487 Eh
Zero-point correction 0.246033 Eh
Thermal correction to Energy 0.261655 Eh
Thermal correction to Enthalpy 0.262599 Eh
Thermal correction to Gibbs Free Energy 0.202389 Eh
Sum of electronic and zero-point Energies -721.546502 Eh
Sum of electronic and thermal Energies -721.530880 Eh
Sum of electronic and thermal Enthalpies -721.529936 Eh
Sum of electronic and thermal Free Energies -721.590146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7265 -0.3565 0.0161 8.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4243 -86.5805 -105.3231 -3.0560 -0.0052 0.0152

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