GENERAL INFO

Title: 000142047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -516.723601228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1252 -1.4573 -0.0063 5.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1604 -62.4999 -79.7114 3.8230 0.0329 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -516.723662149 Eh
Zero-point correction 0.171023 Eh
Thermal correction to Energy 0.181375 Eh
Thermal correction to Enthalpy 0.182319 Eh
Thermal correction to Gibbs Free Energy 0.135295 Eh
Sum of electronic and zero-point Energies -516.552639 Eh
Sum of electronic and thermal Energies -516.542287 Eh
Sum of electronic and thermal Enthalpies -516.541343 Eh
Sum of electronic and thermal Free Energies -516.588367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2970 -0.5781 -0.0051 5.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7393 -61.8899 -79.7135 0.0087 0.0318 -0.0001

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