GENERAL INFO

Title: 000251959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N
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: -554.758363154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9518 2.8556 0.0001 3.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8768 -75.3251 -87.0064 0.6946 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.758356341 Eh
Zero-point correction 0.178257 Eh
Thermal correction to Energy 0.187982 Eh
Thermal correction to Enthalpy 0.188926 Eh
Thermal correction to Gibbs Free Energy 0.143104 Eh
Sum of electronic and zero-point Energies -554.580099 Eh
Sum of electronic and thermal Energies -554.570374 Eh
Sum of electronic and thermal Enthalpies -554.569430 Eh
Sum of electronic and thermal Free Energies -554.615252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9726 2.8413 0.0001 3.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9500 -75.4322 -87.0064 0.8859 -0.0003 0.0000

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