GENERAL INFO

Title: 000006796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -554.799316389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7045 -1.9542 0.0000 2.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7152 -70.2347 -86.8562 7.4611 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.799315742 Eh
Zero-point correction 0.179391 Eh
Thermal correction to Energy 0.188874 Eh
Thermal correction to Enthalpy 0.189818 Eh
Thermal correction to Gibbs Free Energy 0.144470 Eh
Sum of electronic and zero-point Energies -554.619925 Eh
Sum of electronic and thermal Energies -554.610442 Eh
Sum of electronic and thermal Enthalpies -554.609498 Eh
Sum of electronic and thermal Free Energies -554.654846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6913 -1.9656 0.0000 2.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6346 -70.3937 -86.8562 7.5138 0.0000 0.0001

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