GENERAL INFO

Title: 000284634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N4
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: -724.157887262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6874 4.3215 0.0037 7.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0457 -102.7874 -100.2557 13.4769 0.1151 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -724.157759391 Eh
Zero-point correction 0.295921 Eh
Thermal correction to Energy 0.309366 Eh
Thermal correction to Enthalpy 0.310310 Eh
Thermal correction to Gibbs Free Energy 0.255679 Eh
Sum of electronic and zero-point Energies -723.861838 Eh
Sum of electronic and thermal Energies -723.848393 Eh
Sum of electronic and thermal Enthalpies -723.847449 Eh
Sum of electronic and thermal Free Energies -723.902080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3948 4.6823 0.0024 7.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2138 -105.1663 -100.2562 -14.9099 0.0933 0.0101

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