GENERAL INFO

Title: 000011944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 1
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: -477.467021607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1415 0.9928 0.0000 5.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8812 -58.0919 -73.6434 -5.1134 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -477.467020049 Eh
Zero-point correction 0.143515 Eh
Thermal correction to Energy 0.152254 Eh
Thermal correction to Enthalpy 0.153198 Eh
Thermal correction to Gibbs Free Energy 0.109527 Eh
Sum of electronic and zero-point Energies -477.323505 Eh
Sum of electronic and thermal Energies -477.314766 Eh
Sum of electronic and thermal Enthalpies -477.313822 Eh
Sum of electronic and thermal Free Energies -477.357493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1339 1.0314 0.0000 5.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3409 -58.1810 -73.6434 5.3801 0.0000 0.0003

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