GENERAL INFO

Title: 000112298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88112
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: -555.967032169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4396 2.7074 2.5876 4.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7260 -80.1686 -86.3562 -10.3627 -9.8849 -8.7261

JOB |

Energies

Energy Value Units
SCF Done: -555.966977506 Eh
Zero-point correction 0.198621 Eh
Thermal correction to Energy 0.210463 Eh
Thermal correction to Enthalpy 0.211407 Eh
Thermal correction to Gibbs Free Energy 0.159973 Eh
Sum of electronic and zero-point Energies -555.768356 Eh
Sum of electronic and thermal Energies -555.756515 Eh
Sum of electronic and thermal Enthalpies -555.755571 Eh
Sum of electronic and thermal Free Energies -555.807004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1353 2.7427 -2.6999 4.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4384 -81.2369 -87.6985 9.3928 -8.9556 9.7795

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