GENERAL INFO

Title: 000219759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N5
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: -928.136960328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6793 1.7991 0.0121 2.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5018 -115.2886 -135.4720 6.8395 0.0990 0.0353

JOB |

Energies

Energy Value Units
SCF Done: -928.136960587 Eh
Zero-point correction 0.268035 Eh
Thermal correction to Energy 0.284521 Eh
Thermal correction to Enthalpy 0.285466 Eh
Thermal correction to Gibbs Free Energy 0.222421 Eh
Sum of electronic and zero-point Energies -927.868926 Eh
Sum of electronic and thermal Energies -927.852439 Eh
Sum of electronic and thermal Enthalpies -927.851495 Eh
Sum of electronic and thermal Free Energies -927.914540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6813 -1.7973 0.0040 2.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5518 -115.2406 -135.4724 6.8267 0.0001 0.0235

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