GENERAL INFO

Title: 000013651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -478.658062149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0256 0.0001 0.0001 3.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6947 -66.3920 -66.3221 0.0002 0.0009 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -478.658062149 Eh
Zero-point correction 0.166075 Eh
Thermal correction to Energy 0.174372 Eh
Thermal correction to Enthalpy 0.175317 Eh
Thermal correction to Gibbs Free Energy 0.132178 Eh
Sum of electronic and zero-point Energies -478.491987 Eh
Sum of electronic and thermal Energies -478.483690 Eh
Sum of electronic and thermal Enthalpies -478.482746 Eh
Sum of electronic and thermal Free Energies -478.525884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0256 -0.0001 -0.0001 3.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7447 -66.3920 -66.3221 0.0003 0.0008 -0.0001

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