GENERAL INFO

Title: 000277120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N4
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: -756.203288120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 -0.0034 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0582 -117.0316 -106.2025 19.0302 0.1703 1.2713

JOB |

Energies

Energy Value Units
SCF Done: -756.203304495 Eh
Zero-point correction 0.183042 Eh
Thermal correction to Energy 0.197877 Eh
Thermal correction to Enthalpy 0.198821 Eh
Thermal correction to Gibbs Free Energy 0.139179 Eh
Sum of electronic and zero-point Energies -756.020262 Eh
Sum of electronic and thermal Energies -756.005428 Eh
Sum of electronic and thermal Enthalpies -756.004484 Eh
Sum of electronic and thermal Free Energies -756.064126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0003 0.0034 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7040 -120.4580 -106.1298 -13.0620 -0.0001 0.0031

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