GENERAL INFO

Title: 000002387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 8
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: -1094.03680317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0469 -1.0118 -0.4916 3.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3588 -138.3585 -142.8063 18.3160 -12.8043 9.1382

JOB |

Energies

Energy Value Units
SCF Done: -1094.03678480 Eh
Zero-point correction 0.316894 Eh
Thermal correction to Energy 0.337807 Eh
Thermal correction to Enthalpy 0.338751 Eh
Thermal correction to Gibbs Free Energy 0.264979 Eh
Sum of electronic and zero-point Energies -1093.719891 Eh
Sum of electronic and thermal Energies -1093.698978 Eh
Sum of electronic and thermal Enthalpies -1093.698034 Eh
Sum of electronic and thermal Free Energies -1093.771806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0180 1.2007 0.0384 3.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0546 -130.9160 -152.6411 -8.5377 16.5095 1.1101

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