GENERAL INFO

Title: 000139919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -555.948863091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1355 2.1903 0.4453 2.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1928 -81.4670 -79.2724 -2.8752 -3.6589 4.5540

JOB |

Energies

Energy Value Units
SCF Done: -555.948869123 Eh
Zero-point correction 0.198914 Eh
Thermal correction to Energy 0.210072 Eh
Thermal correction to Enthalpy 0.211016 Eh
Thermal correction to Gibbs Free Energy 0.160922 Eh
Sum of electronic and zero-point Energies -555.749955 Eh
Sum of electronic and thermal Energies -555.738797 Eh
Sum of electronic and thermal Enthalpies -555.737853 Eh
Sum of electronic and thermal Free Energies -555.787947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1119 -2.0517 -0.8897 2.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8024 -76.6776 -84.4175 -4.3156 0.6652 -2.3451

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