GENERAL INFO

Title: 000182457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114248
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: -533.944979877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0529 0.0847 0.2964 0.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5774 -73.3501 -78.6395 -2.0913 -0.7264 3.3884

JOB |

Energies

Energy Value Units
SCF Done: -533.944964322 Eh
Zero-point correction 0.181716 Eh
Thermal correction to Energy 0.192170 Eh
Thermal correction to Enthalpy 0.193114 Eh
Thermal correction to Gibbs Free Energy 0.144238 Eh
Sum of electronic and zero-point Energies -533.763248 Eh
Sum of electronic and thermal Energies -533.752794 Eh
Sum of electronic and thermal Enthalpies -533.751850 Eh
Sum of electronic and thermal Free Energies -533.800727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0569 0.2126 0.2223 0.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4679 -71.8382 -80.1893 -1.7836 0.1642 -0.2385

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