GENERAL INFO

Title: 000282536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N4
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: -648.039699904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7904 -0.8953 0.9457 4.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9821 -86.3894 -93.1525 10.6858 -6.8283 -1.2060

JOB |

Energies

Energy Value Units
SCF Done: -648.039616891 Eh
Zero-point correction 0.278849 Eh
Thermal correction to Energy 0.294081 Eh
Thermal correction to Enthalpy 0.295026 Eh
Thermal correction to Gibbs Free Energy 0.234451 Eh
Sum of electronic and zero-point Energies -647.760768 Eh
Sum of electronic and thermal Energies -647.745536 Eh
Sum of electronic and thermal Enthalpies -647.744591 Eh
Sum of electronic and thermal Free Energies -647.805166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6379 1.6320 0.6903 4.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5329 -89.7226 -92.2946 10.7810 6.5211 0.7906

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