GENERAL INFO

Title: 000273008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2
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: -494.661291631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6593 0.0125 0.4701 0.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1670 -60.4959 -70.5825 -0.4640 -2.7166 -0.1642

JOB |

Energies

Energy Value Units
SCF Done: -494.661289990 Eh
Zero-point correction 0.151382 Eh
Thermal correction to Energy 0.162273 Eh
Thermal correction to Enthalpy 0.163218 Eh
Thermal correction to Gibbs Free Energy 0.113073 Eh
Sum of electronic and zero-point Energies -494.509908 Eh
Sum of electronic and thermal Energies -494.499017 Eh
Sum of electronic and thermal Enthalpies -494.498072 Eh
Sum of electronic and thermal Free Energies -494.548217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6605 -0.0007 0.4685 0.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2804 -60.4906 -70.5598 0.0138 2.6028 -0.0055

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