GENERAL INFO

Title: 000017608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 2
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: -493.441531431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4027 1.1940 -2.1289 6.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7424 -71.4740 -71.8348 -1.1091 -0.7083 -0.4455

JOB |

Energies

Energy Value Units
SCF Done: -493.441546943 Eh
Zero-point correction 0.128681 Eh
Thermal correction to Energy 0.138810 Eh
Thermal correction to Enthalpy 0.139755 Eh
Thermal correction to Gibbs Free Energy 0.092066 Eh
Sum of electronic and zero-point Energies -493.312865 Eh
Sum of electronic and thermal Energies -493.302737 Eh
Sum of electronic and thermal Enthalpies -493.301792 Eh
Sum of electronic and thermal Free Energies -493.349481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5918 -1.8715 0.0034 6.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3113 -71.0483 -71.9113 -1.0775 0.0138 0.0684

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