GENERAL INFO

Title: 000085323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -456.601898442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1335 -0.5499 3.0283 3.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2703 -65.8442 -67.6864 -10.2597 10.4831 3.6364

JOB |

Energies

Energy Value Units
SCF Done: -456.601893936 Eh
Zero-point correction 0.146343 Eh
Thermal correction to Energy 0.155906 Eh
Thermal correction to Enthalpy 0.156850 Eh
Thermal correction to Gibbs Free Energy 0.110337 Eh
Sum of electronic and zero-point Energies -456.455551 Eh
Sum of electronic and thermal Energies -456.445988 Eh
Sum of electronic and thermal Enthalpies -456.445043 Eh
Sum of electronic and thermal Free Energies -456.491557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0725 0.7944 2.9960 3.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2594 -67.2764 -67.4847 -10.6064 -9.6633 -4.3257

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