GENERAL INFO

Title: 000152277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -721.857545097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0035 -0.5697 0.3069 7.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6766 -93.0995 -104.4867 -4.7024 -0.9386 -1.6518

JOB |

Energies

Energy Value Units
SCF Done: -721.857551115 Eh
Zero-point correction 0.249497 Eh
Thermal correction to Energy 0.264395 Eh
Thermal correction to Enthalpy 0.265339 Eh
Thermal correction to Gibbs Free Energy 0.208374 Eh
Sum of electronic and zero-point Energies -721.608054 Eh
Sum of electronic and thermal Energies -721.593156 Eh
Sum of electronic and thermal Enthalpies -721.592212 Eh
Sum of electronic and thermal Free Energies -721.649177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9940 -0.7085 0.2215 7.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8201 -93.2110 -104.5343 -4.2976 -0.5467 -1.6299

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