GENERAL INFO

Title: 000017279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -630.901327267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7180 -3.4134 -0.0003 5.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4614 -88.8580 -97.9025 -14.5389 -0.0017 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -630.901343258 Eh
Zero-point correction 0.189967 Eh
Thermal correction to Energy 0.201399 Eh
Thermal correction to Enthalpy 0.202343 Eh
Thermal correction to Gibbs Free Energy 0.152466 Eh
Sum of electronic and zero-point Energies -630.711377 Eh
Sum of electronic and thermal Energies -630.699944 Eh
Sum of electronic and thermal Enthalpies -630.699000 Eh
Sum of electronic and thermal Free Energies -630.748878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6606 -3.4748 -0.0003 5.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1165 -89.5472 -97.9030 -14.6660 -0.0018 -0.0026

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