GENERAL INFO

Title: 000245581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6N4
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: -754.971071595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.0104 0.0000 0.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4676 -103.7447 -113.2973 -0.0074 -12.7123 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -754.971101008 Eh
Zero-point correction 0.158159 Eh
Thermal correction to Energy 0.174156 Eh
Thermal correction to Enthalpy 0.175100 Eh
Thermal correction to Gibbs Free Energy 0.112555 Eh
Sum of electronic and zero-point Energies -754.812942 Eh
Sum of electronic and thermal Energies -754.796945 Eh
Sum of electronic and thermal Enthalpies -754.796001 Eh
Sum of electronic and thermal Free Energies -754.858546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0002 -0.0104 0.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6752 -111.0901 -103.7521 -5.7246 0.0018 0.0018

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