GENERAL INFO

Title: 000160449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -532.777233098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6762 -3.5757 0.0002 3.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2450 -66.1035 -80.8899 -13.1491 0.0008 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -532.777235525 Eh
Zero-point correction 0.162262 Eh
Thermal correction to Energy 0.170983 Eh
Thermal correction to Enthalpy 0.171927 Eh
Thermal correction to Gibbs Free Energy 0.128463 Eh
Sum of electronic and zero-point Energies -532.614973 Eh
Sum of electronic and thermal Energies -532.606253 Eh
Sum of electronic and thermal Enthalpies -532.605309 Eh
Sum of electronic and thermal Free Energies -532.648773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7374 3.5635 0.0002 3.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8185 -66.7151 -80.8899 -12.9857 -0.0007 0.0002

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