GENERAL INFO

Title: 000241982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N6
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: -1021.52382186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4003 -1.1359 -0.5858 5.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0773 -119.8966 -140.8164 -7.4300 -0.6111 7.0618

JOB |

Energies

Energy Value Units
SCF Done: -1021.52380973 Eh
Zero-point correction 0.289736 Eh
Thermal correction to Energy 0.308488 Eh
Thermal correction to Enthalpy 0.309432 Eh
Thermal correction to Gibbs Free Energy 0.242002 Eh
Sum of electronic and zero-point Energies -1021.234074 Eh
Sum of electronic and thermal Energies -1021.215322 Eh
Sum of electronic and thermal Enthalpies -1021.214378 Eh
Sum of electronic and thermal Free Energies -1021.281808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3949 1.2654 -0.3038 5.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3151 -117.8646 -142.9232 -7.3742 -1.1589 -1.2102

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