GENERAL INFO

Title: 000006846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 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: -477.467165498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6217 2.9848 0.0008 4.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3953 -62.6443 -73.6301 -10.7725 -0.0032 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -477.467129607 Eh
Zero-point correction 0.143534 Eh
Thermal correction to Energy 0.152289 Eh
Thermal correction to Enthalpy 0.153233 Eh
Thermal correction to Gibbs Free Energy 0.109558 Eh
Sum of electronic and zero-point Energies -477.323596 Eh
Sum of electronic and thermal Energies -477.314841 Eh
Sum of electronic and thermal Enthalpies -477.313897 Eh
Sum of electronic and thermal Free Energies -477.357572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4829 3.1458 0.0008 4.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6716 -63.7130 -73.6289 -11.2412 -0.0028 -0.0018

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