GENERAL INFO

Title: 000089945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -533.948359559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4878 -1.9476 -0.2307 4.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7166 -64.1034 -80.4498 -5.7748 -2.6800 0.1986

JOB |

Energies

Energy Value Units
SCF Done: -533.948359134 Eh
Zero-point correction 0.183204 Eh
Thermal correction to Energy 0.193390 Eh
Thermal correction to Enthalpy 0.194334 Eh
Thermal correction to Gibbs Free Energy 0.146559 Eh
Sum of electronic and zero-point Energies -533.765155 Eh
Sum of electronic and thermal Energies -533.754969 Eh
Sum of electronic and thermal Enthalpies -533.754025 Eh
Sum of electronic and thermal Free Energies -533.801800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4669 -1.9826 -0.2471 4.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5986 -64.2309 -80.5032 -6.0390 -2.7004 -0.0238

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