GENERAL INFO

Title: 000002354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 7
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: -924.493209509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7520 -0.8918 2.4414 3.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5901 -115.5866 -124.0484 27.4689 14.7780 12.2454

JOB |

Energies

Energy Value Units
SCF Done: -924.493223119 Eh
Zero-point correction 0.279269 Eh
Thermal correction to Energy 0.298521 Eh
Thermal correction to Enthalpy 0.299465 Eh
Thermal correction to Gibbs Free Energy 0.229305 Eh
Sum of electronic and zero-point Energies -924.213954 Eh
Sum of electronic and thermal Energies -924.194702 Eh
Sum of electronic and thermal Enthalpies -924.193758 Eh
Sum of electronic and thermal Free Energies -924.263918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6516 0.3357 2.6429 3.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5856 -108.4566 -131.2583 30.9837 -1.3787 2.5770

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