GENERAL INFO

Title: 000143199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75795
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: -555.947896299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8148 0.3261 -1.1340 3.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6656 -81.2488 -75.9379 3.3824 7.9917 0.6416

JOB |

Energies

Energy Value Units
SCF Done: -555.947921299 Eh
Zero-point correction 0.199227 Eh
Thermal correction to Energy 0.210349 Eh
Thermal correction to Enthalpy 0.211293 Eh
Thermal correction to Gibbs Free Energy 0.161370 Eh
Sum of electronic and zero-point Energies -555.748694 Eh
Sum of electronic and thermal Energies -555.737572 Eh
Sum of electronic and thermal Enthalpies -555.736628 Eh
Sum of electronic and thermal Free Energies -555.786552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8380 1.1126 -0.1579 3.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6036 -75.8341 -82.4834 -7.8026 4.5767 0.3526

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