GENERAL INFO

Title: 000209915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 5
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: -853.264624479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2793 4.4688 1.5926 5.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5163 -114.5472 -112.5563 -7.2814 -6.2358 1.0915

JOB |

Energies

Energy Value Units
SCF Done: -853.264666766 Eh
Zero-point correction 0.276728 Eh
Thermal correction to Energy 0.294373 Eh
Thermal correction to Enthalpy 0.295317 Eh
Thermal correction to Gibbs Free Energy 0.228164 Eh
Sum of electronic and zero-point Energies -852.987939 Eh
Sum of electronic and thermal Energies -852.970294 Eh
Sum of electronic and thermal Enthalpies -852.969350 Eh
Sum of electronic and thermal Free Energies -853.036503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6739 -4.2751 -1.2170 5.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8745 -111.3571 -114.4440 -10.0356 -0.0402 -0.8766

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