GENERAL INFO

Title: 000202615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121191
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: -555.971985173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3783 -0.7175 0.0012 4.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9143 -69.7054 -89.0205 -4.4277 0.0014 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -555.971986335 Eh
Zero-point correction 0.200906 Eh
Thermal correction to Energy 0.211521 Eh
Thermal correction to Enthalpy 0.212465 Eh
Thermal correction to Gibbs Free Energy 0.164935 Eh
Sum of electronic and zero-point Energies -555.771080 Eh
Sum of electronic and thermal Energies -555.760465 Eh
Sum of electronic and thermal Enthalpies -555.759521 Eh
Sum of electronic and thermal Free Energies -555.807051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3882 -0.6536 0.0012 4.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4777 -69.8796 -89.0204 -4.1493 0.0016 -0.0038

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