GENERAL INFO

Title: 000010671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6462
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: -555.978895576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.0293 -0.9080 1.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0998 -65.7166 -89.7104 0.0001 0.0002 -3.4472

JOB |

Energies

Energy Value Units
SCF Done: -555.978896522 Eh
Zero-point correction 0.200351 Eh
Thermal correction to Energy 0.211469 Eh
Thermal correction to Enthalpy 0.212413 Eh
Thermal correction to Gibbs Free Energy 0.162743 Eh
Sum of electronic and zero-point Energies -555.778546 Eh
Sum of electronic and thermal Energies -555.767428 Eh
Sum of electronic and thermal Enthalpies -555.766483 Eh
Sum of electronic and thermal Free Energies -555.816154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.0377 -0.8984 1.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0999 -65.7828 -89.7655 0.0001 0.0001 -3.1715

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